GENERAL INFO

Title: /Chapter_5/B3LYP_OPT (SCH3)Fe(IV)O(Porph)_IS_B3LYP
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/180
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 1.440542
C1 C5 1.357337
C1 H41 1.080775
C2 C6 1.386684
C2 N3 1.365974
N3 Fe24 2.014700
N3 C4 1.366321
C4 C5 1.440495
C4 C26 1.386294
C5 H42 1.080794
C6 C7 1.383703
C6 H40 1.084352
C7 C8 1.440390
C7 N11 1.369340
C8 C9 1.356922
C8 H39 1.080786
C9 C10 1.440494
C9 H38 1.080767
C10 C12 1.386426
C10 N11 1.367193
N11 Fe24 2.021499
C12 C13 1.381262
C12 H37 1.084201
C13 C14 1.438156
C13 N17 1.375967
C14 C15 1.357597
C14 H36 1.080796
C15 C16 1.439212
C15 H35 1.080869
C16 C18 1.383743
C16 N17 1.373128
N17 Fe24 2.022913
C18 C19 1.387907
C18 H34 1.084433
C19 C23 1.440298
C19 N20 1.366354
N20 Fe24 2.017430
N20 C21 1.370379
C21 C22 1.440030
C21 C26 1.383769
C22 C23 1.357680
C22 H32 1.080824
C23 H33 1.080843
Fe24 O25 1.631050
C26 H43 1.084353
S27 C28 1.802422
C28 H31 1.095815
C28 H29 1.092213
C28 H30 1.091085

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 -0.062498 -0.341553 -0.404051
y 0.245422 -0.213900 0.031522
z 1.254006 -0.341646 0.912360
μ [Debye] 2.5375

Quadrupole moment

NUC ELEC TOTAL
xx 3690.088598 -3799.617069 -109.528471
yy 3607.597567 -3718.431178 -110.833612
zz 714.687138 -855.053119 -140.365981
xy 1.382005 -1.047305 0.334701
xz 1.650616 -2.517077 -0.866462
yz -2.460957 4.106913 1.645956
1/3 trace -120.242688
Anisotropy 30.382955

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 -2764.113270706 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.778 (expected value: 3.750)


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