GENERAL INFO

Title: /Ethyl_Optimizations 09_V_IV_5_OCH3_10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330440
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C20H50O15V5
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 6

Bond distances

Atom1 Atom2 Distance
V1 O11 1.993533
V1 O14 1.993475
V1 O12 1.964543
V1 O20 1.964288
V1 O6 1.568330
V2 O15 1.992746
V2 O14 1.991283
V2 O12 1.969184
V2 O17 1.957996
V2 O7 1.568487
V3 O19 1.988761
V3 O16 1.981291
V3 O18 1.976316
V3 O13 1.974648
V3 O8 1.567032
V4 O13 1.990051
V4 O15 1.981203
V4 O17 1.975715
V4 O19 1.973546
V4 O9 1.567132
V5 O11 1.991752
V5 O16 1.991687
V5 O20 1.969999
V5 O18 1.957995
V5 O10 1.568397
O11 C21 1.419186
O12 C24 1.415359
O13 C25 1.417126
O14 C29 1.419287
O15 C32 1.417263
O16 C33 1.417070
O17 C38 1.414126
O18 C39 1.414017
O19 C43 1.416624
O20 C44 1.415202
C21 C51 1.510611
C21 H22 1.096950
C21 H23 1.096907
C24 C55 1.509915
C24 H27 1.093552
C24 H26 1.091699
C25 C71 1.510229
C25 H28 1.095255
C25 H49 1.094566
C29 C83 1.510567
C29 H30 1.096951
C29 H31 1.096889
C32 C59 1.510370
C32 H36 1.095798
C32 H34 1.095685
C33 C75 1.510317
C33 H35 1.095741
C33 H37 1.095642
C38 C87 1.510074
C38 H50 1.093040
C38 H41 1.091073
C39 C67 1.510182
C39 H40 1.093040
C39 H42 1.091212
C43 C63 1.510187
C43 H46 1.095435
C43 H47 1.094293
C44 C79 1.509942
C44 H48 1.093474
C44 H45 1.091678
C51 H54 1.092989
C51 H53 1.091184
C51 H52 1.090880
C55 H56 1.092955
C55 H58 1.092694
C55 H57 1.092091
C59 H60 1.092896
C59 H61 1.091659
C59 H62 1.091220
C63 H66 1.092727
C63 H64 1.091898
C63 H65 1.091795
C67 H68 1.092915
C67 H69 1.092731
C67 H70 1.091914
C71 H73 1.092705
C71 H72 1.091875
C71 H74 1.091843
C75 H78 1.092881
C75 H76 1.091645
C75 H77 1.091341
C79 H82 1.092938
C79 H81 1.092691
C79 H80 1.092068
C83 H84 1.093003
C83 H86 1.091117
C83 H85 1.090858
C87 H90 1.092824
C87 H88 1.092747
C87 H89 1.091926

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -17.841995 17.957473 0.115478
y -4.012026 4.309831 0.297805
z 3.620963 -3.638441 -0.017478
μ [Debye] 0.8131

Quadrupole moment

NUC ELEC TOTAL
xx 7717.503602 -7952.347945 -234.844343
yy 8102.002673 -8333.867728 -231.865055
zz 4279.151170 -4473.363126 -194.211957
xy 188.547153 -187.125844 1.421309
xz -212.940196 213.015912 0.075716
yz -82.758217 84.207242 1.449025
1/3 trace -220.307118
Anisotropy 39.385124

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 205
Occupied orbitals beta 200
Secondary orbitals alpha 1405
Secondary orbitals beta 1410
Number of basis functions 1610

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -6639.147488016 Eh
D3 Dispersion correction -0.118282085
Multiplicity (from alpha-beta) 6
<S^2> 8.813 (expected value: 8.750)

IR spectrum

Selected frequency :


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