GENERAL INFO

Title: /Propyl_Optimizations 04_V_IV_2_OCH3_4_HOCH3_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330427
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C18H44O8V2
Calculation type: Geometry optimization TS
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 3

Bond distances

Atom1 Atom2 Distance
V1 O4 2.143665
V1 O8 1.979606
V1 O7 1.955977
V1 O6 1.856154
V1 O70 1.579258
V2 O5 2.143039
V2 O7 1.978691
V2 O8 1.956235
V2 O9 1.856023
V2 O3 1.579404
O4 C40 1.432061
O4 H72 0.972459
O5 C30 1.432196
O5 H71 0.972414
O6 C20 1.395778
O7 C50 1.410298
O8 C10 1.410588
O9 C60 1.395851
C10 C11 1.514391
C10 H13 1.097370
C10 H12 1.096287
C11 C14 1.518390
C11 H16 1.095650
C11 H15 1.093767
C14 H19 1.094341
C14 H17 1.093558
C14 H18 1.091543
C20 C21 1.521290
C20 H23 1.100826
C20 H22 1.100330
C21 C24 1.516789
C21 H25 1.096709
C21 H26 1.091409
C24 H29 1.094119
C24 H27 1.092815
C24 H28 1.090537
C30 C31 1.512770
C30 H33 1.096088
C30 H32 1.090957
C31 C34 1.520543
C31 H35 1.095207
C31 H36 1.092655
C34 H39 1.094539
C34 H38 1.094135
C34 H37 1.091313
C40 C41 1.512743
C40 H43 1.096114
C40 H42 1.090971
C41 C44 1.520509
C41 H45 1.095162
C41 H46 1.092664
C44 H47 1.094571
C44 H49 1.094150
C44 H48 1.091282
C50 C51 1.514252
C50 H53 1.097313
C50 H52 1.096344
C51 C54 1.518400
C51 H56 1.095636
C51 H55 1.093784
C54 H58 1.094325
C54 H59 1.093587
C54 H57 1.091541
C60 C61 1.521470
C60 H63 1.100836
C60 H62 1.100300
C61 C64 1.516927
C61 H65 1.096719
C61 H66 1.091383
C64 H69 1.094143
C64 H67 1.092858
C64 H68 1.090536

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -1.616837 1.602975 -0.013862
y 15.064669 -15.498753 -0.434084
z -2.175135 2.325941 0.150806
μ [Debye] 1.1686

Quadrupole moment

NUC ELEC TOTAL
xx 6469.769269 -6597.389500 -127.620231
yy 2752.218097 -2902.155532 -149.937435
zz 3007.137493 -3151.174599 -144.037106
xy -110.643156 107.592588 -3.050568
xz -135.442170 127.401548 -8.040621
yz 100.359845 -97.982100 2.377746
1/3 trace -140.531591
Anisotropy 25.298742

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 132
Occupied orbitals beta 130
Secondary orbitals alpha 1028
Secondary orbitals beta 1030
Number of basis functions 1160

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -3201.176847379 Eh
D3 Dispersion correction -0.069855017
Multiplicity (from alpha-beta) 3
<S^2> 2.025 (expected value: 2.000)

IR spectrum

Selected frequency :


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