/Chapter_4/TD-DFT Fe(pap)2_LS_B3LYP

JOB |

Atomic coordinates [Å]

49
/Chapter_4/TD-DFT Fe(pap)2_LS_B3LYP_STAR
Fe	0.003350	-0.001210	-0.001041
N	-0.866777	-1.144288	-1.293742
N	1.199841	0.361395	-1.579160
N	0.670956	1.218837	1.341215
N	1.398865	-1.193628	0.824849
O	-1.273633	-0.672899	1.204623
O	-1.055340	1.450439	-0.556806
C	-2.152435	-1.456923	0.610035
C	-3.263552	-1.991274	1.287852
C	-4.145814	-2.806942	0.605656
C	-3.965673	-3.118434	-0.756298
C	-2.887064	-2.603673	-1.444785
C	-1.979881	-1.773799	-0.767313
C	-0.430635	-1.082389	-2.512421
C	0.730104	-0.244111	-2.709807
C	1.336083	-0.026932	-3.947611
C	2.434560	0.816712	-4.024873
C	2.914201	1.416023	-2.864093
C	2.265024	1.161646	-1.662275
C	-0.934641	2.486076	0.249695
C	-1.696720	3.656762	0.084303
C	-1.520292	4.708558	0.961599
C	-0.592681	4.643191	2.020865
C	0.170241	3.508765	2.202136
C	0.005772	2.430152	1.318400
C	1.564449	0.756412	2.158980
C	2.003749	-0.594466	1.892873
C	2.964680	-1.268120	2.648567
C	3.307996	-2.566919	2.304830
C	2.685640	-3.167500	1.213815
C	1.737790	-2.443932	0.501082
H	-3.411347	-1.742210	2.332171
H	-5.002075	-3.216168	1.130856
H	-4.678413	-3.758520	-1.262094
H	-2.745381	-2.839007	-2.494312
H	-0.907670	-1.591526	-3.345879
H	0.937020	-0.512600	-4.830560
H	2.911154	1.009303	-4.979302
H	3.769656	2.079426	-2.883633
H	2.597842	1.620937	-0.738616
H	-2.412626	3.707401	-0.727799
H	-2.109417	5.610027	0.830590
H	-0.478627	5.487081	2.690795
H	0.885694	3.453085	3.015844
H	1.957348	1.320494	3.000747
H	3.429501	-0.770112	3.491267
H	4.049855	-3.107442	2.881607
H	2.927206	-4.178940	0.912294
H	1.226216	-2.878183	-0.350125

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	2
Charge	1

Bond distances

Atom1	Atom2	Distance
Fe1	N3	2.013339
Fe1	N5	2.012813
Fe1	N4	1.932838
Fe1	N2	1.932569
Fe1	O7	1.880687
Fe1	O6	1.880287
N2	C13	1.382900
N2	C14	1.295851
N3	C15	1.365889
N3	C19	1.334887
N4	C25	1.382127
N4	C26	1.296498
N5	C27	1.365853
N5	C31	1.335273
O6	C8	1.319288
O7	C20	1.318164
C8	C13	1.423823
C8	C9	1.406964
C9	C10	1.381699
C9	H32	1.083734
C10	C11	1.408686
C10	H33	1.084658
C11	C12	1.379272
C11	H34	1.083300
C12	C13	1.403795
C12	H35	1.084879
C14	C15	1.445333
C14	H36	1.086938
C15	C16	1.395183
C16	C17	1.387212
C16	H37	1.083847
C17	C18	1.391632
C17	H38	1.084052
C18	C19	1.389426
C18	H39	1.082723
C19	H40	1.083911
C20	C25	1.424652
C20	C21	1.406636
C21	C22	1.380960
C21	H41	1.083788
C22	C23	1.409532
C22	H42	1.084840
C23	C24	1.379069
C23	H43	1.083497
C24	C25	1.404082
C24	H44	1.084940
C26	C27	1.445223
C26	H45	1.086798
C27	C28	1.395805
C28	C29	1.386687
C28	H46	1.083611
C29	C30	1.392242
C29	H47	1.084063
C30	C31	1.389229
C30	H48	1.082719
C31	H49	1.083898

Total SCF energy

	Value	Units
Total Energy	-2557.15080500	Eh
Nuclear Repulsion	3705.28920882	Eh
Electronic Energy	-6262.44001382	Eh
One Electron Energy	-10855.95113494	Eh
Two Electron Energy	4593.51112111	Eh
Potential Energy	-5106.77379486	Eh
Kinetic Energy	2549.62298986	Eh
Virial Ratio	2.00295252

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.54767	-0.08143	2.46624
y	-0.47557	-0.27773	-0.75331
z	-0.98323	0.22912	-0.75411
μ [Debye]			6.82911

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Doblet	-93.974893	0.00	0	0.0000
1		-93.946257	.78	6285	1591.184	1.16E-04	-1.35E-02	-6.63E-02	3.85E-02	7.79E-02
2		-93.944724	.82	6621	1510.317	1.13E-04	-7.03E-02	1.68E-02	2.00E-02	7.50E-02
3		-93.918894	1.52	12290	813.659	2.76E-02	3.51E-01	5.36E-01	5.73E-01	8.59E-01
4		-93.915184	1.62	13104	763.111	2.91E-03	1.78E-01	9.30E-02	1.80E-01	2.70E-01
5		-93.915037	1.63	13137	761.229	4.37E-03	-5.15E-02	-1.69E-01	-2.79E-01	3.31E-01
6		-93.909701	1.77	14308	698.927	3.65E-05	-2.00E-05	4.13E-03	-2.87E-02	2.89E-02
7		-93.909320	1.78	14391	694.862	3.08E-05	2.56E-02	-6.45E-03	2.65E-03	2.66E-02
8		-93.906503	1.86	15010	666.239	1.18E-04	4.76E-02	-1.54E-02	-8.75E-03	5.08E-02
9		-93.902721	1.96	15840	631.324	1.44E-03	6.19E-03	-1.04E-01	1.38E-01	1.73E-01
10		-93.902174	1.98	15960	626.577	3.21E-03	-2.33E-01	7.33E-02	7.84E-02	2.57E-01
11		-93.898290	2.08	16812	594.809	1.73E-02	5.35E-01	-1.90E-01	-1.24E-01	5.82E-01
12		-93.897917	2.09	16894	591.926	2.54E-02	-1.49E-01	-6.08E-01	3.22E-01	7.04E-01
13		-93.895036	2.17	17526	570.571	2.77E-05	-2.32E-03	-2.16E-02	6.87E-03	2.28E-02
14		-93.889750	2.32	18687	535.146	1.10E-03	-1.14E-01	5.38E-02	5.92E-02	1.39E-01
15		-93.889558	2.32	18729	533.943	5.37E-04	9.68E-02	-7.49E-03	3.10E-03	9.72E-02
16		-93.887193	2.39	19248	519.546	3.34E-02	-7.11E-01	1.17E-01	2.26E-01	7.55E-01
17		-93.886797	2.40	19335	517.211	2.89E-02	-2.58E-02	-6.89E-01	1.31E-01	7.02E-01
18		-93.883781	2.48	19997	500.091	2.80E-02	-3.08E-01	-3.59E-01	4.86E-01	6.79E-01
19		-93.883660	2.48	20023	499.424	2.60E-02	4.70E-01	-4.35E-01	1.28E-01	6.53E-01
20		-93.879978	2.58	20831	480.050	6.49E-03	-3.05E-01	1.40E-02	9.70E-02	3.20E-01
21		-93.879912	2.58	20846	479.716	5.36E-03	1.70E-02	-2.89E-01	-1.89E-02	2.91E-01
22		-93.878335	2.63	21192	471.886	7.21E-03	-1.56E-01	-4.88E-02	-2.91E-01	3.34E-01
23		-93.876499	2.68	21595	463.077	3.05E-03	1.92E-01	-3.58E-02	-9.20E-02	2.15E-01
24		-93.876120	2.69	21678	461.300	5.44E-05	-1.58E-02	-1.53E-02	1.84E-02	2.88E-02
25		-93.874641	2.73	22003	454.497	1.53E-02	-1.34E-01	-4.47E-01	1.08E-01	4.79E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

1 ∆E (eV): 0.78Osc. strength : 1.16E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
105b	-10.9437	115b	-6.0659	2.34
107b	-10.8192	115b	-6.0659	1.01
110b	-9.3211	115b	-6.0659	16.79
110b	-9.3211	116b	-5.7957	1.66
112b	-9.0955	115b	-6.0659	62.07
112b	-9.0955	116b	-5.7957	6
112b	-9.0955	119b	-4.4247	2.72

2 ∆E (eV): 0.82Osc. strength : 1.13E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
106b	-10.8503	115b	-6.0659	1.13
108b	-10.6676	115b	-6.0659	1.89
109b	-9.3764	115b	-6.0659	26.78
109b	-9.3764	116b	-5.7957	2.39
109b	-9.3764	119b	-4.4247	1.15
111b	-9.1360	115b	-6.0659	47.35
111b	-9.1360	116b	-5.7957	4.16
111b	-9.1360	119b	-4.4247	1.86
113b	-8.6120	115b	-6.0659	6.69

3 ∆E (eV): 1.52Osc. strength : 2.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
115a	-8.2453	117a	-5.8114	1.22
113b	-8.6120	117b	-5.7729	1.2
114b	-8.1833	115b	-6.0659	93.22

4 ∆E (eV): 1.62Osc. strength : 2.91E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
114a	-8.3177	116a	-5.8487	11.28
114a	-8.3177	117a	-5.8114	10.42
115a	-8.2453	116a	-5.8487	18.62
115a	-8.2453	117a	-5.8114	9.82
113b	-8.6120	115b	-6.0659	1.08
113b	-8.6120	116b	-5.7957	3.55
113b	-8.6120	117b	-5.7729	1.03
114b	-8.1833	115b	-6.0659	1.31
114b	-8.1833	116b	-5.7957	22.24
114b	-8.1833	117b	-5.7729	16.75

5 ∆E (eV): 1.63Osc. strength : 4.37E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
114a	-8.3177	116a	-5.8487	11.89
114a	-8.3177	117a	-5.8114	7
115a	-8.2453	116a	-5.8487	14.95
115a	-8.2453	117a	-5.8114	16.79
113b	-8.6120	116b	-5.7957	1.54
113b	-8.6120	117b	-5.7729	2.48
114b	-8.1833	115b	-6.0659	2.04
114b	-8.1833	116b	-5.7957	17.47
114b	-8.1833	117b	-5.7729	20.97

6 ∆E (eV): 1.77Osc. strength : 3.65E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
106a	-11.0017	118a	-4.8561	2.13
109a	-10.4488	118a	-4.8561	3.94
110a	-9.6568	118a	-4.8561	3.23
111a	-9.6485	117a	-5.8114	1.4
111a	-9.6485	118a	-4.8561	23.37
112a	-9.2728	118a	-4.8561	2.51
115a	-8.2453	118a	-4.8561	1.03
108b	-10.6676	120b	-4.3878	1.16
109b	-9.3764	118b	-4.6239	2.46
109b	-9.3764	120b	-4.3878	12.95

7 ∆E (eV): 1.78Osc. strength : 3.08E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
105a	-11.0229	118a	-4.8561	2.71
110a	-9.6568	117a	-5.8114	2.16
110a	-9.6568	118a	-4.8561	24.6
110a	-9.6568	120a	-4.5723	1.34
111a	-9.6485	118a	-4.8561	3.78
113a	-9.2602	118a	-4.8561	1.97
105b	-10.9437	120b	-4.3878	1.4
110b	-9.3211	118b	-4.6239	1.56
110b	-9.3211	120b	-4.3878	8.17
111b	-9.1360	120b	-4.3878	1.07

Warning: Σc²_i < 50 %

8 ∆E (eV): 1.86Osc. strength : 1.18E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
115a	-8.2453	116a	-5.8487	4.46
109b	-9.3764	116b	-5.7957	1.54
110b	-9.3211	117b	-5.7729	1.07
111b	-9.1360	115b	-6.0659	3.07
111b	-9.1360	116b	-5.7957	1.73
112b	-9.0955	117b	-5.7729	2.04
112b	-9.0955	120b	-4.3878	1.72
113b	-8.6120	115b	-6.0659	74.09

9 ∆E (eV): 1.96Osc. strength : 1.44E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
114a	-8.3177	116a	-5.8487	37.31
115a	-8.2453	117a	-5.8114	53.47
115a	-8.2453	118a	-4.8561	2.9
114b	-8.1833	116b	-5.7957	2.61

10 ∆E (eV): 1.98Osc. strength : 3.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
114a	-8.3177	117a	-5.8114	41.61
115a	-8.2453	116a	-5.8487	47.62
113b	-8.6120	115b	-6.0659	2.36
114b	-8.1833	117b	-5.7729	6.75

11 ∆E (eV): 2.08Osc. strength : 1.73E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
114a	-8.3177	117a	-5.8114	23.97
115a	-8.2453	116a	-5.8487	1.66
113b	-8.6120	115b	-6.0659	1.99
113b	-8.6120	116b	-5.7957	20.25
114b	-8.1833	116b	-5.7957	1.66
114b	-8.1833	117b	-5.7729	46.04

12 ∆E (eV): 2.09Osc. strength : 2.54E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
114a	-8.3177	116a	-5.8487	19.92
115a	-8.2453	117a	-5.8114	3.03
110b	-9.3211	115b	-6.0659	1.35
113b	-8.6120	117b	-5.7729	23.3
114b	-8.1833	116b	-5.7957	45.4
114b	-8.1833	117b	-5.7729	1.71

13 ∆E (eV): 2.17Osc. strength : 2.77E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-12.1410	118a	-4.8561	1.24
106a	-11.0017	118a	-4.8561	1.65
109a	-10.4488	118a	-4.8561	15.41
114a	-8.3177	116a	-5.8487	2.11
115a	-8.2453	117a	-5.8114	2.7
115a	-8.2453	118a	-4.8561	61.63
115a	-8.2453	119a	-4.5742	1.3
115a	-8.2453	120a	-4.5723	1.74
113b	-8.6120	117b	-5.7729	2.88

14 ∆E (eV): 2.32Osc. strength : 1.10E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
105a	-11.0229	121a	-4.3123	1.05
106a	-11.0017	121a	-4.3123	2.65
109a	-10.4488	121a	-4.3123	2.25
111a	-9.6485	120a	-4.5723	1.26
111a	-9.6485	121a	-4.3123	34.01
112a	-9.2728	121a	-4.3123	3.75
108b	-10.6676	121b	-3.7429	1.05
109b	-9.3764	121b	-3.7429	8.75
110b	-9.3211	121b	-3.7429	1.93
111b	-9.1360	116b	-5.7957	1.89

15 ∆E (eV): 2.32Osc. strength : 5.37E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
105a	-11.0229	121a	-4.3123	3.45
109a	-10.4488	121a	-4.3123	1.25
110a	-9.6568	121a	-4.3123	35.39
113a	-9.2602	121a	-4.3123	3.3
105b	-10.9437	121b	-3.7429	1.13
109b	-9.3764	121b	-3.7429	3.9
110b	-9.3211	121b	-3.7429	6.88
111b	-9.1360	121b	-3.7429	6.6
112b	-9.0955	116b	-5.7957	1.27
112b	-9.0955	121b	-3.7429	20.03

16 ∆E (eV): 2.39Osc. strength : 3.34E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
114a	-8.3177	117a	-5.8114	3.68
114a	-8.3177	118a	-4.8561	1.59
115a	-8.2453	116a	-5.8487	2.5
109b	-9.3764	115b	-6.0659	4.07
109b	-9.3764	121b	-3.7429	1.84
110b	-9.3211	117b	-5.7729	1.61
111b	-9.1360	115b	-6.0659	10.04
111b	-9.1360	116b	-5.7957	8.45
111b	-9.1360	117b	-5.7729	1.01
111b	-9.1360	121b	-3.7429	2.97

Warning: Σc²_i < 50 %

17 ∆E (eV): 2.40Osc. strength : 2.89E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
110a	-9.6568	121a	-4.3123	1.21
114a	-8.3177	116a	-5.8487	2.88
115a	-8.2453	117a	-5.8114	1.53
110b	-9.3211	115b	-6.0659	6.53
111b	-9.1360	116b	-5.7957	1.36
111b	-9.1360	117b	-5.7729	14.87
112b	-9.0955	115b	-6.0659	4.75
112b	-9.0955	116b	-5.7957	9.69
113b	-8.6120	116b	-5.7957	4.35
113b	-8.6120	117b	-5.7729	39.7

18 ∆E (eV): 2.48Osc. strength : 2.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
111a	-9.6485	118a	-4.8561	1.53
113a	-9.2602	116a	-5.8487	16.91
113a	-9.2602	117a	-5.8114	15.51
114a	-8.3177	116a	-5.8487	4.11
114a	-8.3177	117a	-5.8114	1.52
115a	-8.2453	117a	-5.8114	3.28
109b	-9.3764	117b	-5.7729	1.83
111b	-9.1360	116b	-5.7957	1.72
112b	-9.0955	115b	-6.0659	1.91
112b	-9.0955	116b	-5.7957	17.9

19 ∆E (eV): 2.48Osc. strength : 2.60E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
110a	-9.6568	118a	-4.8561	1.38
112a	-9.2728	116a	-5.8487	18.93
112a	-9.2728	117a	-5.8114	14.3
113a	-9.2602	116a	-5.8487	1.05
113a	-9.2602	117a	-5.8114	1.64
114a	-8.3177	116a	-5.8487	2.04
114a	-8.3177	117a	-5.8114	4.56
115a	-8.2453	116a	-5.8487	2.21
109b	-9.3764	116b	-5.7957	1.67
111b	-9.1360	116b	-5.7957	5.44

20 ∆E (eV): 2.58Osc. strength : 6.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
110a	-9.6568	118a	-4.8561	1.04
111a	-9.6485	118a	-4.8561	1.7
113a	-9.2602	116a	-5.8487	1.94
113a	-9.2602	117a	-5.8114	1.39
109b	-9.3764	115b	-6.0659	2.52
109b	-9.3764	116b	-5.7957	4.67
110b	-9.3211	117b	-5.7729	5.43
111b	-9.1360	116b	-5.7957	26.8
111b	-9.1360	117b	-5.7729	7.19
112b	-9.0955	117b	-5.7729	33.74

21 ∆E (eV): 2.58Osc. strength : 5.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
112a	-9.2728	116a	-5.8487	4.29
112a	-9.2728	117a	-5.8114	3.65
113a	-9.2602	116a	-5.8487	2.32
113a	-9.2602	117a	-5.8114	1.74
110b	-9.3211	115b	-6.0659	1.14
110b	-9.3211	116b	-5.7957	14.13
111b	-9.1360	116b	-5.7957	5.83
111b	-9.1360	117b	-5.7729	26.65
112b	-9.0955	115b	-6.0659	3
112b	-9.0955	116b	-5.7957	27.15

22 ∆E (eV): 2.63Osc. strength : 7.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
110a	-9.6568	118a	-4.8561	4.09
110a	-9.6568	121a	-4.3123	3.22
111a	-9.6485	118a	-4.8561	6.98
111a	-9.6485	121a	-4.3123	1.37
109b	-9.3764	117b	-5.7729	4.68
109b	-9.3764	120b	-4.3878	1.82
110b	-9.3211	115b	-6.0659	34.81
110b	-9.3211	121b	-3.7429	1.12
111b	-9.1360	117b	-5.7729	6.95
111b	-9.1360	120b	-4.3878	3.27

23 ∆E (eV): 2.68Osc. strength : 3.05E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
110a	-9.6568	117a	-5.8114	3.69
110a	-9.6568	118a	-4.8561	4.98
110a	-9.6568	121a	-4.3123	1.42
111a	-9.6485	117a	-5.8114	1.6
111a	-9.6485	118a	-4.8561	1.88
111a	-9.6485	121a	-4.3123	3.04
114a	-8.3177	118a	-4.8561	2.36
109b	-9.3764	115b	-6.0659	29.3
109b	-9.3764	121b	-3.7429	2.1
110b	-9.3211	117b	-5.7729	1.11

24 ∆E (eV): 2.69Osc. strength : 5.44E-05

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
106a	-11.0017	121a	-4.3123	1.24
110a	-9.6568	118a	-4.8561	3.28
110a	-9.6568	121a	-4.3123	1.47
111a	-9.6485	118a	-4.8561	2.45
111a	-9.6485	121a	-4.3123	5.44
114a	-8.3177	118a	-4.8561	51.69
115a	-8.2453	121a	-4.3123	3.9
109b	-9.3764	115b	-6.0659	6.55
109b	-9.3764	121b	-3.7429	1.63
110b	-9.3211	120b	-4.3878	1.17

25 ∆E (eV): 2.73Osc. strength : 1.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
105a	-11.0229	121a	-4.3123	1.18
106a	-11.0017	118a	-4.8561	1.05
109a	-10.4488	118a	-4.8561	1.11
110a	-9.6568	117a	-5.8114	1.47
110a	-9.6568	118a	-4.8561	3.18
110a	-9.6568	121a	-4.3123	6.62
111a	-9.6485	117a	-5.8114	4
111a	-9.6485	118a	-4.8561	5.15
111a	-9.6485	121a	-4.3123	2.23
112a	-9.2728	116a	-5.8487	2.09

Warning: Σc²_i < 50 %

Final results


Total Energy	-2557.150805	Eh
Final Single Point Energy	-2557.12216976
Nuclear Repulsion	3705.28920882	Eh
<S^2>	0.765	(expected value: 0.75)

Report data

This HTML file

Title:	/Chapter_4/TD-DFT Fe(pap)2_LS_B3LYP_STAR
Browse item:	https://iochem-bd.urv.es:443/browse/handle/100/190
Program:	Orca 3.0.1 - RELEASE
Author:	Saureu, Sergi
Formula:	C 24 H 18 Fe 1 N 4 O 2
Calculation type:	Single point
Method:	TDDFT ( B3LYP* )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Spin UP orbitals

Spin DOWN orbitals

TDHF / TDDFT

Dominant contributions

Final results