GENERAL INFO

Title: /Ethyl_Optimizations 14_V_IV_6_OCH3_12_HOCH3_2_F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330432
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C28H72FO20V6
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 7

Bond distances

Atom1 Atom2 Distance
F1 V3 2.127234
F1 V5 2.089688
V2 O67 2.047775
V2 O13 1.976400
V2 O17 1.954837
V2 O24 1.951168
V2 O8 1.572333
V3 O18 2.026432
V3 O16 2.016743
V3 O23 2.013321
V3 O14 1.989806
V3 O56 1.584104
V4 O62 2.094736
V4 O19 1.978334
V4 O21 1.954333
V4 O15 1.907743
V4 O9 1.580761
V5 O18 2.056160
V5 O22 2.019409
V5 O16 2.015988
V5 O20 2.007996
V5 O10 1.586346
V6 O19 2.014403
V6 O21 1.991958
V6 O14 1.966170
V6 O23 1.927736
V6 O11 1.574607
V7 O13 2.015530
V7 O24 1.995902
V7 O20 1.976386
V7 O22 1.933811
V7 O12 1.572454
O13 C25 1.413584
O14 C57 1.402516
O15 C28 1.418063
O16 C29 1.399898
O17 C33 1.402558
O18 C34 1.408211
O19 C39 1.412521
O20 C40 1.407824
O21 C45 1.423735
O22 C46 1.402660
O23 C50 1.403831
O24 C51 1.410422
C25 C94 1.513007
C25 H27 1.095634
C25 H26 1.093570
C28 C74 1.508462
C28 H31 1.099064
C28 H30 1.092999
C29 C110 1.514409
C29 H32 1.099370
C29 H60 1.098924
C33 C98 1.516119
C33 H35 1.100025
C33 H37 1.096442
C34 C86 1.513155
C34 H36 1.097345
C34 H38 1.095180
C39 C78 1.513278
C39 H43 1.098073
C39 H41 1.096244
C40 C114 1.513642
C40 H42 1.096276
C40 H44 1.096097
C45 C102 1.509088
C45 H48 1.092635
C45 H61 1.090766
C46 C90 1.512165
C46 H49 1.093579
C46 H47 1.092812
C50 C82 1.512757
C50 H52 1.094983
C50 H54 1.094930
C51 C118 1.512500
C51 H55 1.092521
C51 H53 1.092353
C57 C106 1.513161
C57 H59 1.097695
C57 H58 1.097050
O62 C63 1.419311
O62 H73 1.045323
C63 C64 1.510324
C63 H65 1.094640
C63 H66 1.092452
C64 H126 1.093526
C64 H127 1.092840
C64 H125 1.091126
O67 C68 1.422364
O67 H72 1.068923
C68 C70 1.509083
C68 H71 1.094700
C68 H69 1.094259
C70 H124 1.093051
C70 H123 1.092204
C70 H122 1.092185
C74 H75 1.093486
C74 H77 1.090748
C74 H76 1.090357
C78 H81 1.094257
C78 H79 1.090441
C78 H80 1.090154
C82 H85 1.093916
C82 H84 1.093432
C82 H83 1.092160
C86 H89 1.094312
C86 H87 1.093738
C86 H88 1.091381
C90 H92 1.093902
C90 H93 1.093301
C90 H91 1.092056
C94 H96 1.093966
C94 H95 1.091271
C94 H97 1.091098
C98 H100 1.093865
C98 H99 1.093100
C98 H101 1.091705
C102 H104 1.093670
C102 H103 1.092054
C102 H105 1.091207
C106 H109 1.094118
C106 H107 1.091933
C106 H108 1.091778
C110 H111 1.094785
C110 H113 1.091516
C110 H112 1.091149
C114 H117 1.094326
C114 H116 1.091561
C114 H115 1.090666
C118 H119 1.093463
C118 H121 1.093106
C118 H120 1.092381

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x 140.595813 -138.235712 2.360101
y 49.141226 -48.331909 0.809317
z -16.470048 16.217905 -0.252143
μ [Debye] 6.3740

Quadrupole moment

NUC ELEC TOTAL
xx 17079.210608 -17424.569457 -345.358849
yy 14603.746588 -14963.625656 -359.879068
zz 6044.402613 -6337.251883 -292.849270
xy 953.908803 -943.882011 10.026792
xz -287.020688 291.966820 4.946132
yz 136.833271 -142.064311 -5.231040
1/3 trace -332.695729
Anisotropy 64.711953

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 277
Occupied orbitals beta 271
Secondary orbitals alpha 1944
Secondary orbitals beta 1950
Number of basis functions 2221

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -8376.785894432 Eh
D3 Dispersion correction -0.177383454
Multiplicity (from alpha-beta) 7
<S^2> 12.080 (expected value: 12.000)

IR spectrum

Selected frequency :


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