GENERAL INFO

Title: /Ethyl_Optimizations 12_V_IV_5_OCH3_10_HOCH3_2_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330437
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C24H62ClO17V5
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 O16 1.998363
V2 O12 1.997646
V2 O23 1.975587
V2 O14 1.975009
V2 O7 1.573350
V3 O16 2.003390
V3 O18 2.002664
V3 O14 1.978332
V3 O20 1.964965
V3 O8 1.573852
V4 O17 2.074229
V4 O19 2.012189
V4 O21 2.010947
V4 O15 1.938928
V4 O9 1.575929
V5 O13 2.104896
V5 O20 2.008642
V5 O18 2.001989
V5 O22 1.942899
V5 O10 1.574984
V6 O12 2.003297
V6 O19 2.001706
V6 O23 1.979893
V6 O21 1.959427
V6 O11 1.574165
O12 C24 1.412294
O13 C56 1.424967
O13 H62 1.036525
O14 C27 1.405157
O15 C28 1.397575
O16 C32 1.412010
O17 C33 1.420774
O17 H63 1.050238
O18 C39 1.411566
O19 C40 1.411865
O20 C45 1.404398
O21 C46 1.403701
O22 C50 1.396114
O23 C51 1.405050
C24 C76 1.513269
C24 H26 1.096270
C24 H25 1.096210
C27 C72 1.513170
C27 H30 1.094486
C27 H29 1.091506
C28 C84 1.516017
C28 H31 1.100752
C28 H60 1.098160
C32 C96 1.513279
C32 H36 1.096191
C32 H34 1.096105
C33 C38 1.510185
C33 H35 1.095342
C33 H37 1.094358
C38 H108 1.093650
C38 H107 1.092946
C38 H109 1.091234
C39 C68 1.513504
C39 H43 1.097891
C39 H41 1.096514
C40 C88 1.513135
C40 H42 1.097541
C40 H44 1.096438
C45 C100 1.513892
C45 H48 1.096099
C45 H61 1.093951
C46 C80 1.513860
C46 H47 1.096090
C46 H49 1.093416
C50 C64 1.516565
C50 H54 1.102445
C50 H52 1.098509
C51 C92 1.513235
C51 H55 1.094710
C51 H53 1.091662
C56 C57 1.510024
C56 H58 1.095268
C56 H59 1.091028
C57 H105 1.093378
C57 H106 1.092828
C57 H104 1.090959
C64 H67 1.094447
C64 H66 1.091701
C64 H65 1.090048
C68 H70 1.094453
C68 H69 1.090850
C68 H71 1.090352
C72 H75 1.093883
C72 H74 1.092859
C72 H73 1.092446
C76 H78 1.094319
C76 H79 1.091025
C76 H77 1.090796
C80 H83 1.094111
C80 H81 1.093014
C80 H82 1.092310
C84 H87 1.094645
C84 H86 1.091825
C84 H85 1.089822
C88 H89 1.094421
C88 H91 1.091099
C88 H90 1.090467
C92 H93 1.093858
C92 H95 1.092840
C92 H94 1.092447
C96 H98 1.094325
C96 H99 1.091066
C96 H97 1.090773
C100 H102 1.094090
C100 H103 1.092949
C100 H101 1.092221

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x 29.563972 -29.636274 -0.072303
y -79.594647 78.816508 -0.778139
z 20.999200 -21.116804 -0.117604
μ [Debye] 2.0087

Quadrupole moment

NUC ELEC TOTAL
xx 10816.918311 -11130.475146 -313.556834
yy 10503.268155 -10797.084935 -293.816780
zz 5707.131525 -5964.991905 -257.860380
xy -239.734133 240.828487 1.094354
xz 205.753017 -204.947622 0.805395
yz 6.914432 -6.129670 0.784762
1/3 trace -288.411331
Anisotropy 48.986734

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 240
Occupied orbitals beta 235
Secondary orbitals alpha 1665
Secondary orbitals beta 1670
Number of basis functions 1905

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -7409.230460909 Eh
D3 Dispersion correction -0.151303422
Multiplicity (from alpha-beta) 6
<S^2> 8.816 (expected value: 8.750)

IR spectrum

Selected frequency :


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