GENERAL INFO

Title: /Chapter_5/B3LYP_STAR_OPT (SCH3)Fe(IV)O(Porph)_IS_B3LYP_star
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/176
Program: TURBOMOLE 6.6
Author: Saureu, Sergi
Formula: C 21 H 15 Fe 1 N 4 O 1 S 1
Calculation type: Geometry optimization
Method(s): U-DFT (b3-lyp_own, 0.15, 1.0, gridsize:5)

ATOM INFO

Atomic coordinates [Å] (optimized)

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

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge -0
Multiplicity 4

Bond distances

Atom1 Atom2 Distance
C1 C2 1.440561
C1 C5 1.357349
C1 H41 1.080777
C2 C6 1.386718
C2 N3 1.365927
N3 Fe24 2.014955
N3 C4 1.366286
C4 C5 1.440512
C4 C26 1.386319
C5 H42 1.080796
C6 C7 1.383726
C6 H40 1.084359
C7 C8 1.440401
C7 N11 1.369343
C8 C9 1.356934
C8 H39 1.080789
C9 C10 1.440489
C9 H38 1.080768
C10 C12 1.386432
C10 N11 1.367176
N11 Fe24 2.021503
C12 C13 1.381287
C12 H37 1.084206
C13 C14 1.438176
C13 N17 1.375941
C14 C15 1.357591
C14 H36 1.080799
C15 C16 1.439223
C15 H35 1.080869
C16 C18 1.383744
C16 N17 1.373135
N17 Fe24 2.022646
C18 C19 1.387955
C18 H34 1.084438
C19 C23 1.440304
C19 N20 1.366317
N20 Fe24 2.017440
N20 C21 1.370386
C21 C22 1.440037
C21 C26 1.383780
C22 C23 1.357689
C22 H32 1.080826
C23 H33 1.080844
Fe24 O25 1.631127
C26 H43 1.084359
S27 C28 1.802371
C28 H31 1.095837
C28 H29 1.092190
C28 H30 1.091103

JOB |

Population analysis

MULLIKEN charges from total density

Unpaired electrons from D(alpha)-D(beta)

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -0.069311 -0.334398 -0.403709
y 0.296304 -0.264766 0.031538
z 1.259077 -0.347452 0.911625
μ [Debye] 2.5354

Quadrupole moment

NUC ELEC TOTAL
xx 3689.723903 -3799.255379 -109.531476
yy 3607.525152 -3718.353195 -110.828043
zz 714.737365 -855.104144 -140.366779
xy 1.393152 -1.059769 0.333383
xz 2.318624 -3.182209 -0.863585
yz -3.465072 5.098909 1.633837
1/3 trace -120.242099
Anisotropy 30.382495

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 111
Occupied orbitals beta 108
Secondary orbitals alpha 867
Secondary orbitals beta 870
Number of basis functions 978

Final results

Total energy b3-lyp_own 0.15 1.0 -2764.113270489 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.778 (expected value: 3.750)


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