GENERAL INFO

Title: /Vanadium_Optimizations POV_V_0_IV_6_oxo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328413
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 -2
Multiplicity 7

Bond distances

Atom1 Atom2 Distance
V1 O8 1.996046
V1 O47 2.002999
V1 O2 1.589501
V1 O6 2.013326
V1 O5 2.005856
V3 O4 1.591030
V3 O10 2.012043
V3 O7 2.012471
V3 O9 2.012636
V3 O6 2.012152
O5 V73 1.995652
O5 C12 1.392542
O6 C16 1.394888
O7 C20 1.395186
O7 V73 2.013260
O8 C24 1.392868
O8 V38 2.006064
O9 C28 1.395014
O9 V38 2.013016
O10 V36 2.012798
O10 C32 1.395066
C12 H13 1.096537
C12 H15 1.097257
C12 H14 1.098038
C16 H19 1.096584
C16 H18 1.096763
C16 H17 1.098338
C20 H21 1.098289
C20 H22 1.096750
C20 H23 1.096480
C24 H25 1.098038
C24 H27 1.096568
C24 H26 1.097110
C28 H29 1.096773
C28 H30 1.096539
C28 H31 1.098291
C32 H35 1.098321
C32 H33 1.096726
C32 H34 1.096521
V36 O43 2.003244
V36 O37 1.589506
V36 O45 1.996215
V36 O42 2.006015
V38 O39 1.589551
V38 O44 2.003277
V38 O42 1.996065
V40 O43 2.000348
V40 O41 1.587312
V40 O47 1.999953
V40 O44 2.000189
V40 O46 2.000378
O42 C48 1.392979
O43 C52 1.400820
O44 C56 1.400910
O45 C60 1.392892
O45 V73 2.005517
O46 V73 2.003179
O46 C64 1.400837
O47 C68 1.400834
C48 H49 1.096526
C48 H51 1.098028
C48 H50 1.097069
C52 H54 1.096956
C52 H53 1.096869
C52 H55 1.095184
C56 H58 1.096929
C56 H57 1.096892
C56 H59 1.095192
C60 H62 1.098031
C60 H63 1.096541
C60 H61 1.097075
C64 H65 1.096912
C64 H67 1.096848
C64 H66 1.095264
C68 H71 1.096880
C68 H70 1.095182
C68 H69 1.096918
O72 V73 1.589583

JOB |

Electrostatic moments

Charge
-2.000000

Dipole moment

NUC ELEC TOTAL
x 34.957704 -35.345503 -0.387799
y -18.569725 18.862609 0.292884
z 64.093879 -65.166500 -1.072622
μ [Debye] 2.9931

Quadrupole moment

NUC ELEC TOTAL
xx 4930.330173 -5186.360683 -256.030509
yy 4932.649915 -5188.593561 -255.943645
zz 4917.520237 -5174.968606 -257.448370
xy 2.127504 -1.985917 0.141587
xz -2.141378 1.603875 -0.537503
yz 2.957038 -2.501830 0.455208
1/3 trace -256.474175
Anisotropy 1.920819

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 203
Occupied orbitals beta 197
Secondary orbitals alpha 1244
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 -7570.854940627 Eh
D3 Dispersion correction -0.119426744
Multiplicity (from alpha-beta) 7
<S^2> 12.081 (expected value: 12.000)

IR spectrum

Selected frequency :


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