GENERAL INFO

Title: /Ethyl_Optimizations 13_V_IV_5_OCH3_10_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330435
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C20H50ClO15V5
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
V2 O12 2.033771
V2 O13 2.032590
V2 O15 2.016275
V2 O21 2.013069
V2 O7 1.573106
V3 O16 2.040463
V3 O13 2.018029
V3 O15 2.008973
V3 O18 1.994372
V3 O8 1.574700
V4 O19 2.038638
V4 O20 2.022972
V4 O14 2.021849
V4 O17 1.996121
V4 O9 1.573905
V5 O16 2.041948
V5 O20 2.020319
V5 O14 2.018893
V5 O18 1.993023
V5 O10 1.573911
V6 O19 2.041955
V6 O12 2.023519
V6 O21 2.006436
V6 O17 1.991195
V6 O11 1.574252
O12 C22 1.400669
O13 C25 1.400484
O14 C26 1.409760
O15 C31 1.407019
O16 C34 1.406454
O17 C35 1.402962
O18 C40 1.402530
O19 C41 1.405910
O20 C45 1.400758
O21 C46 1.406725
C22 C64 1.514864
C22 H23 1.098161
C22 H24 1.095541
C25 C68 1.514913
C25 H29 1.098486
C25 H28 1.095564
C26 C88 1.514143
C26 H30 1.098462
C26 H27 1.098084
C31 C80 1.513880
C31 H33 1.097549
C31 H32 1.097296
C34 C52 1.514134
C34 H36 1.098316
C34 H38 1.098259
C35 C72 1.514386
C35 H37 1.098672
C35 H39 1.098418
C40 C84 1.514014
C40 H43 1.095015
C40 H51 1.094586
C41 C60 1.514021
C41 H42 1.098415
C41 H44 1.098264
C45 C56 1.515012
C45 H47 1.098958
C45 H49 1.098925
C46 C76 1.513760
C46 H48 1.097825
C46 H50 1.097812
C52 H55 1.094513
C52 H54 1.091512
C52 H53 1.091356
C56 H58 1.094224
C56 H59 1.090321
C56 H57 1.090188
C60 H62 1.094543
C60 H63 1.091419
C60 H61 1.091316
C64 H67 1.094010
C64 H66 1.092204
C64 H65 1.092180
C68 H71 1.094011
C68 H70 1.092154
C68 H69 1.092058
C72 H74 1.094425
C72 H75 1.089888
C72 H73 1.087565
C76 H77 1.094405
C76 H78 1.091442
C76 H79 1.091269
C80 H81 1.094360
C80 H83 1.091660
C80 H82 1.091331
C84 H87 1.093992
C84 H85 1.092746
C84 H86 1.092225
C88 H90 1.094471
C88 H91 1.091023
C88 H89 1.090893

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x 12.193661 -12.208882 -0.015221
y -54.019432 54.080098 0.060666
z 5.340191 -5.375754 -0.035564
μ [Debye] 0.1829

Quadrupole moment

NUC ELEC TOTAL
xx 8278.663139 -8551.391451 -272.728311
yy 7763.102731 -8034.723169 -271.620438
zz 4377.089860 -4604.344075 -227.254215
xy -280.795884 282.036733 1.240849
xz -234.162708 238.678960 4.516252
yz -242.469472 244.386192 1.916720
1/3 trace -257.200988
Anisotropy 45.777412

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 214
Occupied orbitals beta 209
Secondary orbitals alpha 1433
Secondary orbitals beta 1438
Number of basis functions 1647

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -7099.310450511 Eh
D3 Dispersion correction -0.126600524
Multiplicity (from alpha-beta) 6
<S^2> 8.819 (expected value: 8.750)

IR spectrum

Selected frequency :


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