GENERAL INFO

Title: /Ethyl_Optimizations 12_V_IV_5_OCH3_10_HOCH3_2_F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330436
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C24H62FO17V5
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
F1 V5 2.126384
V2 O12 1.986733
V2 O16 1.986552
V2 O23 1.957723
V2 O14 1.957180
V2 O7 1.575384
V3 O18 2.011092
V3 O16 2.001660
V3 O14 1.973465
V3 O20 1.929621
V3 O8 1.574820
V4 O17 2.100401
V4 O21 2.026437
V4 O19 1.999974
V4 O15 1.957169
V4 O9 1.581754
V5 O13 2.084582
V5 O18 2.048465
V5 O20 2.041520
V5 O22 1.960757
V5 O10 1.584398
V6 O12 2.001857
V6 O23 1.986384
V6 O19 1.967987
V6 O21 1.931820
V6 O11 1.575794
O12 C24 1.410119
O13 C56 1.416019
O13 H62 1.048844
O14 C27 1.411544
O15 C28 1.392517
O16 C32 1.408243
O17 C33 1.411506
O17 H63 1.053463
O18 C39 1.419701
O19 C40 1.406137
O20 C45 1.405911
O21 C46 1.403923
O22 C50 1.391156
O23 C51 1.414031
C24 C76 1.512760
C24 H26 1.097896
C24 H25 1.097546
C27 C72 1.511180
C27 H29 1.090762
C27 H30 1.090519
C28 C84 1.518177
C28 H60 1.101840
C28 H31 1.099336
C32 C96 1.512965
C32 H36 1.097161
C32 H34 1.096410
C33 C35 1.514702
C33 H37 1.097494
C33 H38 1.091082
C35 H105 1.094090
C35 H106 1.092383
C35 H104 1.091644
C39 C68 1.512731
C39 H41 1.095604
C39 H43 1.093297
C40 C88 1.513174
C40 H42 1.096139
C40 H44 1.095451
C45 C100 1.513496
C45 H48 1.096483
C45 H61 1.094930
C46 C80 1.512647
C46 H49 1.094640
C46 H47 1.093112
C50 C64 1.520223
C50 H54 1.102728
C50 H52 1.099285
C51 C92 1.509878
C51 H53 1.096260
C51 H55 1.095513
C56 C59 1.510747
C56 H57 1.095705
C56 H58 1.095253
C59 H108 1.093945
C59 H107 1.093107
C59 H109 1.090837
C64 H65 1.094732
C64 H67 1.092605
C64 H66 1.090874
C68 H70 1.093895
C68 H69 1.092677
C68 H71 1.091262
C72 H73 1.093651
C72 H75 1.093380
C72 H74 1.091988
C76 H78 1.094066
C76 H77 1.091294
C76 H79 1.091280
C80 H82 1.094255
C80 H83 1.092868
C80 H81 1.091184
C84 H85 1.094839
C84 H86 1.093215
C84 H87 1.090762
C88 H89 1.094369
C88 H91 1.091893
C88 H90 1.090531
C92 H94 1.094118
C92 H93 1.088046
C92 H95 1.085909
C96 H98 1.094052
C96 H99 1.091424
C96 H97 1.091397
C100 H101 1.094137
C100 H102 1.093231
C100 H103 1.091193

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x -55.485758 55.775396 0.289639
y -59.686689 59.356342 -0.330347
z -14.776959 14.926430 0.149472
μ [Debye] 1.1795

Quadrupole moment

NUC ELEC TOTAL
xx 10333.078189 -10635.022752 -301.944563
yy 10818.591082 -11109.691909 -291.100827
zz 5696.590861 -5950.615068 -254.024208
xy 756.215997 -751.615713 4.600284
xz -230.932093 232.576425 1.644332
yz -784.607809 789.850590 5.242781
1/3 trace -282.356532
Anisotropy 45.258932

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 236
Occupied orbitals beta 231
Secondary orbitals alpha 1663
Secondary orbitals beta 1668
Number of basis functions 1899

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -7048.948652173 Eh
D3 Dispersion correction -0.147732965
Multiplicity (from alpha-beta) 6
<S^2> 8.817 (expected value: 8.750)

IR spectrum

Selected frequency :


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