GENERAL INFO

Title: /Ethyl_Optimizations 05_V_IV_3_OCH3_6_HOCH3_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330443
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C16H42O11V3
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 4

Bond distances

Atom1 Atom2 Distance
V1 O7 2.146289
V1 O10 1.967686
V1 O9 1.961007
V1 O14 1.859884
V1 O4 1.579920
V2 O10 1.992220
V2 O11 1.991896
V2 O12 1.969653
V2 O9 1.969527
V2 O5 1.567471
V3 O8 2.146434
V3 O11 1.967973
V3 O12 1.961930
V3 O13 1.859098
V3 O6 1.579956
O7 C15 1.434197
O7 H40 0.973944
O8 C36 1.434225
O8 H39 0.973848
O9 C18 1.415183
O10 C21 1.419002
O11 C24 1.419001
O12 C27 1.415216
O13 C30 1.396655
O14 C31 1.396667
C15 C69 1.507711
C15 H17 1.094650
C15 H16 1.090707
C18 C53 1.510189
C18 H19 1.093033
C18 H20 1.092995
C21 C49 1.510518
C21 H23 1.096535
C21 H22 1.095586
C24 C41 1.510510
C24 H25 1.096535
C24 H26 1.095593
C27 C45 1.510147
C27 H28 1.093019
C27 H29 1.093010
C30 C57 1.515376
C30 H34 1.098714
C30 H32 1.098032
C31 C61 1.515489
C31 H33 1.098683
C31 H35 1.098022
C36 C65 1.507688
C36 H38 1.094688
C36 H37 1.090701
C41 H44 1.093106
C41 H43 1.091073
C41 H42 1.090706
C45 H46 1.092932
C45 H48 1.092741
C45 H47 1.092471
C49 H52 1.093093
C49 H51 1.091059
C49 H50 1.090777
C53 H54 1.092939
C53 H56 1.092736
C53 H55 1.092492
C57 H58 1.093670
C57 H60 1.092596
C57 H59 1.092265
C61 H63 1.093636
C61 H62 1.092640
C61 H64 1.092425
C65 H67 1.093589
C65 H68 1.092231
C65 H66 1.090500
C69 H71 1.093590
C69 H72 1.092235
C69 H70 1.090485

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 5.985687 -5.970190 0.015497
y 12.982569 -14.809198 -1.826629
z 14.982383 -15.076469 -0.094087
μ [Debye] 4.6491

Quadrupole moment

NUC ELEC TOTAL
xx 8031.063687 -8187.413487 -156.349800
yy 2992.119674 -3153.709723 -161.590048
zz 2843.277300 -2992.651612 -149.374312
xy 19.813332 -19.170975 0.642357
xz 0.560446 -14.382128 -13.821682
yz 4.655537 -5.391980 -0.736443
1/3 trace -155.771387
Anisotropy 26.242190

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 149
Occupied orbitals beta 146
Secondary orbitals alpha 1075
Secondary orbitals beta 1078
Number of basis functions 1224

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -4293.333328069 Eh
D3 Dispersion correction -0.078757825
Multiplicity (from alpha-beta) 4
<S^2> 3.788 (expected value: 3.750)

IR spectrum

Selected frequency :


Report data Creative Commons License
This HTML file Creative Commons License