GENERAL INFO

Title: /Ethyl_Optimizations 11_V_IV_6_OCH3_12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330438
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C24H60O18V6
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 7

Bond distances

Atom1 Atom2 Distance
V1 O12 1.994999
V1 O16 1.991209
V1 O14 1.966932
V1 O23 1.966119
V1 O7 1.567481
V2 O17 1.999422
V2 O13 1.992467
V2 O22 1.969609
V2 O15 1.969056
V2 O56 1.566058
V3 O18 1.998838
V3 O16 1.994653
V3 O14 1.967143
V3 O20 1.961717
V3 O8 1.567251
V4 O17 1.998912
V4 O19 1.994708
V4 O21 1.967183
V4 O15 1.961666
V4 O9 1.567236
V5 O18 1.999578
V5 O13 1.992310
V5 O22 1.969828
V5 O20 1.968439
V5 O10 1.565816
V6 O12 1.995042
V6 O19 1.991620
V6 O21 1.966613
V6 O23 1.966176
V6 O11 1.567561
O12 C24 1.422614
O13 C57 1.422980
O14 C27 1.413582
O15 C28 1.414773
O16 C32 1.422096
O17 C33 1.421479
O18 C38 1.421416
O19 C39 1.422006
O20 C44 1.414719
O21 C45 1.413574
O22 C50 1.415620
O23 C51 1.414791
C24 C81 1.510572
C24 H26 1.095881
C24 H25 1.095854
C27 C61 1.509907
C27 H29 1.093236
C27 H30 1.090818
C28 C105 1.509636
C28 H60 1.091692
C28 H31 1.091674
C32 C93 1.510476
C32 H36 1.096534
C32 H34 1.096281
C33 C73 1.510636
C33 H35 1.096206
C33 H37 1.095808
C38 C65 1.510695
C38 H42 1.096236
C38 H40 1.095842
C39 C85 1.510461
C39 H41 1.096463
C39 H43 1.096340
C44 C97 1.509707
C44 H46 1.091737
C44 H48 1.091712
C45 C77 1.509879
C45 H49 1.093100
C45 H47 1.090828
C50 C69 1.507535
C50 H52 1.095383
C50 H54 1.095374
C51 C89 1.509511
C51 H55 1.092014
C51 H53 1.091999
C57 C101 1.510415
C57 H59 1.096239
C57 H58 1.096227
C61 H62 1.092840
C61 H63 1.092627
C61 H64 1.092450
C65 H67 1.093133
C65 H66 1.090602
C65 H68 1.090196
C69 H70 1.092731
C69 H71 1.088334
C69 H72 1.088270
C73 H74 1.093142
C73 H75 1.090564
C73 H76 1.090149
C77 H79 1.092853
C77 H78 1.092621
C77 H80 1.092446
C81 H84 1.093146
C81 H82 1.090363
C81 H83 1.090356
C85 H86 1.093102
C85 H88 1.090430
C85 H87 1.090418
C89 H91 1.092700
C89 H90 1.092668
C89 H92 1.092623
C93 H94 1.093114
C93 H96 1.090415
C93 H95 1.090403
C97 H99 1.092799
C97 H100 1.092718
C97 H98 1.092642
C101 H103 1.093110
C101 H102 1.090426
C101 H104 1.090419
C105 H106 1.092765
C105 H107 1.092760
C105 H108 1.092639

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -3.730588 3.727410 -0.003178
y -47.256996 47.234140 -0.022855
z -37.034859 37.139922 0.105063
μ [Debye] 0.2734

Quadrupole moment

NUC ELEC TOTAL
xx 11826.185730 -12110.230173 -284.044443
yy 11883.395095 -12166.563214 -283.168120
zz 5459.176096 -5691.523145 -232.347048
xy 3.761206 -3.735091 0.026114
xz 18.311263 -18.545578 -0.234315
yz 253.704416 -257.139178 -3.434762
1/3 trace -266.519870
Anisotropy 51.610507

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 246
Occupied orbitals beta 240
Secondary orbitals alpha 1686
Secondary orbitals beta 1692
Number of basis functions 1932

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -7966.988655270 Eh
D3 Dispersion correction -0.145556802
Multiplicity (from alpha-beta) 7
<S^2> 12.077 (expected value: 12.000)

IR spectrum

Selected frequency :


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