GENERAL INFO

Title: /Methyl_Optimizations 05_V_IV_3_OCH3_6_HOCH3_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330463
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C8H26O11V3
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 O9 1.972492
V1 O4 1.582379
V1 O10 1.966317
V1 O14 1.829914
V1 O7 2.193354
V2 O11 1.988493
V2 O12 1.973394
V2 O5 1.563681
V2 O9 1.973484
V2 O10 1.988531
V3 O12 1.972641
V3 O6 1.582252
V3 O11 1.966387
V3 O13 1.830110
V3 O8 2.193208
O7 C15 1.429117
O7 H48 0.963225
O8 C42 1.429091
O8 H47 0.963204
O9 C19 1.408182
O10 C23 1.409779
O11 C27 1.409781
O12 C31 1.408155
O13 C34 1.390468
O14 C35 1.390456
C15 H17 1.089756
C15 H18 1.088036
C15 H16 1.091959
C19 H20 1.091244
C19 H22 1.094381
C19 H21 1.092424
C23 H25 1.092805
C23 H26 1.094498
C23 H24 1.093450
C27 H28 1.094482
C27 H29 1.093448
C27 H30 1.092831
C31 H46 1.091249
C31 H32 1.094361
C31 H33 1.092467
C34 H38 1.098405
C34 H36 1.097295
C34 H40 1.098228
C35 H39 1.097299
C35 H41 1.098239
C35 H37 1.098400
C42 H45 1.089749
C42 H43 1.091952
C42 H44 1.088112

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 0.342171 -0.347151 -0.004980
y 53.376009 -50.883759 2.492250
z -0.154694 0.151974 -0.002721
μ [Debye] 6.3347

Quadrupole moment

NUC ELEC TOTAL
xx 5905.629483 -6022.886742 -117.257259
yy 1540.520732 -1664.049198 -123.528466
zz 1805.168317 -1910.201701 -105.033384
xy -1.619603 1.672629 0.053026
xz 420.510162 -407.174466 13.335696
yz 1.324602 -1.253492 0.071110
1/3 trace -115.273036
Anisotropy 28.265802

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 117
Occupied orbitals beta 114
Secondary orbitals alpha 763
Secondary orbitals beta 766
Number of basis functions 880

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -3979.029062249 Eh
D3 Dispersion correction -0.046058744
Multiplicity (from alpha-beta) 4
<S^2> 3.788 (expected value: 3.750)

IR spectrum

Selected frequency :


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