GENERAL INFO

Title: /Vanadium_Optimizations POV_V_1_IV_5_oxo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328416
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C12H36O19V6
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 -1
Multiplicity 6

Bond distances

Atom1 Atom2 Distance
V1 O47 2.059227
V1 O5 1.994354
V1 O8 1.988578
V1 O6 1.982202
V1 O2 1.580935
V3 O9 2.015143
V3 O7 2.014976
V3 O6 2.014389
V3 O10 2.013903
V3 O4 1.578025
O5 V73 1.988576
O5 C12 1.399825
O6 C16 1.403932
O7 V73 1.982650
O7 C20 1.404295
O8 V38 1.994265
O8 C24 1.400210
O9 V38 1.982639
O9 C28 1.404394
O10 V36 1.982141
O10 C32 1.403803
C12 H14 1.095920
C12 H15 1.095543
C12 H13 1.094770
C16 H17 1.095585
C16 H18 1.094834
C16 H19 1.094516
C20 H21 1.095480
C20 H22 1.094868
C20 H23 1.094413
C24 H25 1.095885
C24 H26 1.095363
C24 H27 1.094801
C28 H31 1.095490
C28 H29 1.094861
C28 H30 1.094422
C32 H35 1.095614
C32 H33 1.094830
C32 H34 1.094595
V36 O43 2.058674
V36 O42 1.994362
V36 O45 1.988836
V36 O37 1.581122
V38 O44 2.059816
V38 O42 1.988707
V38 O39 1.581045
V40 O43 1.902828
V40 O47 1.902492
V40 O46 1.902093
V40 O44 1.902047
V40 O41 1.568115
O42 C48 1.399811
O43 C52 1.407211
O44 C56 1.407079
O45 V73 1.994105
O45 C60 1.400231
O46 V73 2.059266
O46 C64 1.407126
O47 C68 1.407183
C48 H51 1.095909
C48 H50 1.095546
C48 H49 1.094802
C52 H55 1.094616
C52 H53 1.094573
C52 H54 1.092359
C56 H59 1.094675
C56 H57 1.094604
C56 H58 1.092342
C60 H62 1.095865
C60 H61 1.095348
C60 H63 1.094801
C64 H66 1.094660
C64 H67 1.094530
C64 H65 1.092331
C68 H70 1.094611
C68 H71 1.094603
C68 H69 1.092334
O72 V73 1.581104

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x 29.749656 -29.658566 0.091091
y -14.647164 14.524784 -0.122380
z 46.116255 -45.642033 0.474222
μ [Debye] 1.2662

Quadrupole moment

NUC ELEC TOTAL
xx 4876.745605 -5108.572684 -231.827080
yy 4889.744192 -5121.462328 -231.718136
zz 4912.603550 -5138.129553 -225.526004
xy 0.484325 -0.981266 -0.496941
xz 14.460107 -12.524195 1.935911
yz -8.041160 6.210866 -1.830294
1/3 trace -229.690406
Anisotropy 7.814282

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 202
Occupied orbitals beta 197
Secondary orbitals alpha 1245
Secondary orbitals beta 1250
Number of basis functions 1447

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -7570.845606781 Eh
D3 Dispersion correction -0.119322048
Multiplicity (from alpha-beta) 6
<S^2> 8.821 (expected value: 8.750)

IR spectrum

Selected frequency :


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