GENERAL INFO

Title: fe2n2s2_b3lypd3_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322230
Program: TURBOMOLE 7.3
Author: Vlaisavljevich, Bess
Formula: C40H36Fe2N4S4
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (b3-lyp, D3, ri-j, gridsize:m4)

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 9

Bond distances

Atom1 Atom2 Distance
Fe1 S4 2.469948
Fe1 N11 1.992380
Fe1 N6 2.049356
Fe2 S3 2.470121
Fe2 N7 1.992128
Fe2 N8 2.049207
S3 C38 1.827136
S3 C23 1.787122
S4 C28 1.827243
S4 C32 1.787034
S5 C17 1.782029
S5 C39 1.827288
N6 C10 1.425425
N6 C14 1.397086
N7 C22 1.388760
N7 C9 1.379298
N8 C31 1.425682
N8 C13 1.397111
C9 C17 1.421760
C9 C20 1.410930
C10 C22 1.416401
C10 C41 1.394166
N11 C15 1.388722
N11 C26 1.379300
C12 H60 1.082186
C12 C27 1.382476
C12 C13 1.407313
C13 C23 1.412364
C14 C29 1.407353
C14 C32 1.412465
C15 C18 1.406819
C15 C31 1.416489
C16 C17 1.391750
C16 H61 1.083036
C16 C35 1.388197
C18 H62 1.081253
C18 C30 1.387745
C19 C33 1.388836
C19 C31 1.394170
C19 H63 1.083078
C20 C36 1.384799
C20 H64 1.080644
C21 H65 1.082805
C21 C23 1.394465
C21 C24 1.385552
C22 C42 1.406772
C24 H66 1.082006
C24 C27 1.395500
C25 H83 1.083361
C25 C29 1.382472
C25 C43 1.395483
C26 C44 1.421799
C26 C34 1.410968
C27 H67 1.083356
C28 H69 1.087472
C28 H84 1.088360
C28 H68 1.089834
C29 H70 1.082205
C30 H71 1.083237
C30 C33 1.392531
C32 C45 1.394452
C33 H72 1.082220
C34 C37 1.384813
C34 H73 1.080648
C35 H74 1.081851
C35 C36 1.393562
C36 H75 1.083759
C37 C46 1.393523
C37 H76 1.083759
C38 H77 1.089835
C38 H79 1.087473
C38 H78 1.088395
C39 H81 1.087998
C39 H80 1.088407
C39 H82 1.088070
S40 C47 1.827294
S40 C44 1.781908
C41 C48 1.388789
C41 H85 1.083093
C42 H86 1.081274
C42 C49 1.387718
C43 H51 1.082002
C43 C45 1.385572
C44 C50 1.391712
C45 H52 1.082827
C46 H53 1.081853
C46 C50 1.388196
C47 H56 1.088075
C47 H54 1.088405
C47 H55 1.087988
C48 H57 1.082227
C48 C49 1.392531
C49 H58 1.083237
C50 H59 1.083039

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -0.059543 0.064668 0.005124
y -22.732381 22.566568 -0.165813
z -72.235782 71.709361 -0.526421
μ [Debye] 1.4029

Quadrupole moment

NUC ELEC TOTAL
xx 11072.038031 -11315.822140 -243.784109
yy 7081.669159 -7329.512546 -247.843387
zz 7379.598567 -7621.032376 -241.433809
xy -31.170525 25.725537 -5.444988
xz 3.719474 -2.018517 1.700957
yz 100.504936 -98.276076 2.228860
1/3 trace -244.353768
Anisotropy 12.002877

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 214
Occupied orbitals beta 206
Secondary orbitals alpha 1604
Secondary orbitals beta 1612
Number of basis functions 1818

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy b3-lyp -5884.709302386 Eh
D3 Dispersion correction -0.161829358
Zero point vibrational energy 0.6598992 Eh
Multiplicity (from alpha-beta) 9
<S^2> 20.036 (expected value: 20.000)

IR spectrum

Selected frequency :


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