GENERAL INFO

Title: /Vanadium_Optimizations POV_V_0_IV_6_OH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328414
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C12H38O19V6
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (pbe0, 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 7

Bond distances

Atom1 Atom2 Distance
V1 O47 1.994867
V1 O8 2.035700
V1 O2 1.572445
V1 O6 2.002073
V1 O5 2.007164
V3 O7 2.013441
V3 O4 1.573141
V3 O10 2.000310
V3 O9 2.032420
V3 O6 2.005575
O5 V73 1.959587
O5 C12 1.396239
O6 C16 1.409982
O7 V73 1.979162
O7 C20 1.402901
O8 C24 1.413358
O8 V38 1.892818
O9 C28 1.412402
O9 V38 1.926457
O10 V36 1.999068
O10 C32 1.408096
O11 V73 2.045330
C12 H14 1.094231
C12 H15 1.093812
C12 H13 1.099561
C16 H18 1.093631
C16 H17 1.093842
C16 H19 1.095230
C20 H23 1.093668
C20 H21 1.093789
C20 H22 1.097659
C24 H25 1.092763
C24 H26 1.093353
C24 H27 1.090686
C28 H29 1.093028
C28 H30 1.093017
C28 H31 1.092195
C32 H35 1.094027
C32 H33 1.093804
C32 H34 1.095224
V36 O43 1.994098
V36 O45 2.002263
V36 O37 1.571718
V36 O42 2.031915
V38 O39 1.555082
V38 O44 1.914152
V38 O42 1.904514
V40 O43 1.996763
V40 O44 2.037706
V40 O41 1.571288
V40 O47 1.995864
V40 O46 1.996136
O42 C48 1.411174
O43 C52 1.411294
O44 C56 1.414204
O45 C60 1.396599
O45 V73 1.953182
O46 V73 1.955609
O46 C64 1.406721
O47 C68 1.410960
C48 H51 1.092369
C48 H49 1.092344
C48 H50 1.092535
C52 H54 1.093648
C52 H53 1.093480
C52 H55 1.094853
C56 H59 1.093518
C56 H58 1.093194
C56 H57 1.091523
C60 H63 1.092602
C60 H62 1.097559
C60 H61 1.100220
C64 H67 1.093037
C64 H66 1.094110
C64 H65 1.095176
C68 H71 1.093376
C68 H70 1.095377
C68 H69 1.093555
O72 V73 2.166888
O72 H74 0.962936
O72 H75 0.962438

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 12.964274 -14.886455 -1.922181
y -13.031263 12.405958 -0.625306
z 19.266855 -19.568784 -0.301930
μ [Debye] 5.1947

Quadrupole moment

NUC ELEC TOTAL
xx 5094.363549 -5271.905749 -177.542201
yy 4962.398903 -5170.669867 -208.270965
zz 4821.299041 -5040.726056 -219.427015
xy 59.562783 -45.003807 14.558976
xz -33.417555 28.356969 -5.060586
yz 22.413975 -22.500676 -0.086700
1/3 trace -201.746727
Anisotropy 46.089788

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 203
Occupied orbitals beta 197
Secondary orbitals alpha 1256
Secondary orbitals beta 1262
Number of basis functions 1459

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -7571.944599243 Eh
D3 Dispersion correction -0.121656747
Multiplicity (from alpha-beta) 7
<S^2> 12.068 (expected value: 12.000)

IR spectrum

Selected frequency :


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