GENERAL INFO

Title: /Methyl_Optimizations 08_V_IV_5_OCH3_10_HOCH3_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330461
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C12H38O17V5
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 6

Bond distances

Atom1 Atom2 Distance
V1 O22 1.976466
V1 O6 1.563044
V1 O11 1.983510
V1 O15 1.983461
V1 O13 1.976502
V2 O19 1.961493
V2 O17 1.991583
V2 O7 1.565270
V2 O15 1.996816
V2 O13 1.959916
V3 O14 1.916204
V3 O8 1.566835
V3 O20 1.968992
V3 O16 2.056033
V3 O18 1.990901
V4 O19 1.969326
V4 O21 1.916139
V4 O9 1.566949
V4 O12 2.055766
V4 O17 1.990773
V5 O10 1.565398
V5 O11 1.996592
V5 O18 1.991526
V5 O22 1.959670
V5 O20 1.961929
O11 C23 1.412254
O12 C65 1.419377
O12 H71 1.046662
O13 C27 1.407165
O14 C28 1.403482
O15 C34 1.412350
O16 C35 1.419382
O16 H72 1.046502
O17 C42 1.412491
O18 C43 1.412552
O19 C50 1.410840
O20 C51 1.410860
O21 C57 1.403412
O22 C58 1.407147
C23 H24 1.094325
C23 H25 1.093568
C23 H26 1.093089
C27 H31 1.091282
C27 H29 1.090514
C27 H32 1.093795
C28 H69 1.095547
C28 H30 1.094618
C28 H33 1.095820
C34 H36 1.094308
C34 H38 1.093547
C34 H40 1.093084
C35 H41 1.093160
C35 H39 1.092576
C35 H37 1.089568
C42 H44 1.093120
C42 H46 1.094094
C42 H48 1.093339
C43 H47 1.093318
C43 H45 1.093106
C43 H49 1.094078
C50 H52 1.090223
C50 H70 1.092006
C50 H55 1.093520
C51 H54 1.090223
C51 H53 1.091990
C51 H56 1.093531
C57 H61 1.095841
C57 H63 1.095552
C57 H59 1.094661
C58 H60 1.091232
C58 H62 1.090501
C58 H64 1.093804
C65 H68 1.093150
C65 H67 1.092590
C65 H66 1.089592

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -0.441235 0.398826 -0.042409
y 5.836012 -4.563884 1.272127
z -0.138140 0.141060 0.002920
μ [Debye] 3.2352

Quadrupole moment

NUC ELEC TOTAL
xx 6864.327309 -7080.601744 -216.274435
yy 6889.030676 -7083.015549 -193.984873
zz 2758.346413 -2925.503383 -167.156969
xy -5.834346 5.089061 -0.745286
xz -178.044908 171.523466 -6.521442
yz -3.427963 3.192391 -0.235572
1/3 trace -192.472093
Anisotropy 44.090404

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 183
Occupied orbitals beta 178
Secondary orbitals alpha 1169
Secondary orbitals beta 1174
Number of basis functions 1352

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -6477.598432704 Eh
D3 Dispersion correction -0.094632567
Multiplicity (from alpha-beta) 6
<S^2> 8.814 (expected value: 8.750)

IR spectrum

Selected frequency :


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