GENERAL INFO

Title: /Ethyl_Optimizations 07_V_IV_4_OCH3_8_HOCH3_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330442
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C20H52O14V4
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 5

Bond distances

Atom1 Atom2 Distance
V1 O9 1.993068
V1 O12 1.986749
V1 O18 1.976414
V1 O11 1.966269
V1 O5 1.567706
V2 O13 1.995283
V2 O12 1.992489
V2 O11 1.972575
V2 O15 1.945725
V2 O6 1.569287
V3 O10 2.105713
V3 O15 1.997001
V3 O13 1.961257
V3 O17 1.891186
V3 O7 1.568189
V4 O14 2.200268
V4 O18 1.974369
V4 O9 1.967902
V4 O16 1.827481
V4 O8 1.583832
O9 C19 1.420543
O10 C46 1.434854
O10 H51 0.983156
O11 C22 1.417756
O12 C25 1.419222
O13 C28 1.416164
O14 C29 1.443952
O14 H52 0.964203
O15 C35 1.412497
O16 C36 1.396247
O17 C40 1.395812
O18 C41 1.412551
C19 C69 1.510452
C19 H20 1.096216
C19 H21 1.096027
C22 C73 1.509418
C22 H24 1.092020
C22 H23 1.091997
C25 C57 1.510596
C25 H27 1.096746
C25 H26 1.096264
C28 C77 1.509821
C28 H33 1.095409
C28 H30 1.094921
C29 C32 1.506606
C29 H34 1.093700
C29 H31 1.087659
C32 H88 1.093981
C32 H89 1.092125
C32 H90 1.091847
C35 C53 1.510524
C35 H50 1.096353
C35 H38 1.095662
C36 C65 1.512959
C36 H37 1.099372
C36 H39 1.097979
C40 C81 1.514775
C40 H44 1.100055
C40 H42 1.099830
C41 C61 1.511156
C41 H43 1.095124
C41 H45 1.092463
C46 C48 1.505846
C46 H47 1.093690
C46 H49 1.088497
C48 H86 1.092753
C48 H87 1.091629
C48 H85 1.090857
C53 H56 1.093017
C53 H55 1.092629
C53 H54 1.091595
C57 H59 1.093164
C57 H60 1.090539
C57 H58 1.090536
C61 H64 1.093767
C61 H63 1.092604
C61 H62 1.092467
C65 H66 1.092716
C65 H68 1.092646
C65 H67 1.092164
C69 H71 1.093152
C69 H72 1.090535
C69 H70 1.090412
C73 H76 1.092667
C73 H75 1.092651
C73 H74 1.092638
C77 H78 1.092795
C77 H79 1.092123
C77 H80 1.091545
C81 H82 1.093514
C81 H83 1.093088
C81 H84 1.092257

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 29.409622 -30.534406 -1.124784
y 135.309103 -133.513128 1.795975
z 156.624474 -155.599638 1.024836
μ [Debye] 5.9831

Quadrupole moment

NUC ELEC TOTAL
xx 10021.962064 -10248.973045 -227.010981
yy 6378.730160 -6580.276376 -201.546215
zz 4379.230465 -4561.599118 -182.368652
xy -839.708912 831.440764 -8.268148
xz -1010.877020 999.542075 -11.334946
yz 273.557601 -267.428330 6.129271
1/3 trace -203.641950
Anisotropy 46.987435

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 190
Occupied orbitals beta 186
Secondary orbitals alpha 1356
Secondary orbitals beta 1360
Number of basis functions 1546

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -5621.157512942 Eh
D3 Dispersion correction -0.106534475
Multiplicity (from alpha-beta) 5
<S^2> 6.050 (expected value: 6.000)

IR spectrum

Selected frequency :


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