GENERAL INFO

Title: /Ethyl_Optimizations 13_V_IV_5_OCH3_10_F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330434
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C20H50FO15V5
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 -1
Multiplicity 6

Bond distances

Atom1 Atom2 Distance
V2 O15 1.996790
V2 O12 1.995662
V2 O21 1.976184
V2 O13 1.973598
V2 O7 1.576284
V3 O16 2.004918
V3 O15 2.001722
V3 O18 1.985082
V3 O13 1.978824
V3 O8 1.575013
V4 O14 1.988911
V4 O17 1.982439
V4 O19 1.979987
V4 O20 1.973424
V4 O9 1.575334
V5 O16 1.992502
V5 O14 1.985894
V5 O20 1.967769
V5 O18 1.960028
V5 O10 1.574830
V6 O17 1.996238
V6 O12 1.993808
V6 O19 1.992781
V6 O21 1.976763
V6 O11 1.577791
O12 C22 1.405124
O13 C25 1.400928
O14 C26 1.405133
O15 C31 1.407326
O16 C34 1.408599
O17 C35 1.403302
O18 C40 1.403163
O19 C41 1.403235
O20 C45 1.403100
O21 C46 1.399986
C22 C64 1.514101
C22 H23 1.098233
C22 H24 1.098213
C25 C68 1.514148
C25 H28 1.099010
C25 H29 1.098328
C26 C88 1.513445
C26 H27 1.097523
C26 H30 1.097330
C31 C80 1.514154
C31 H33 1.098768
C31 H32 1.098131
C34 C52 1.513875
C34 H36 1.098784
C34 H38 1.097495
C35 C72 1.513709
C35 H39 1.097676
C35 H37 1.096535
C40 C84 1.513464
C40 H51 1.098578
C40 H43 1.097896
C41 C60 1.513573
C41 H44 1.097396
C41 H42 1.096804
C45 C56 1.513609
C45 H49 1.093956
C45 H47 1.093406
C46 C76 1.514276
C46 H50 1.095272
C46 H48 1.094573
C52 H53 1.094437
C52 H54 1.091224
C52 H55 1.090783
C56 H59 1.093909
C56 H57 1.092889
C56 H58 1.092235
C60 H61 1.094237
C60 H63 1.091887
C60 H62 1.091133
C64 H66 1.094472
C64 H65 1.091447
C64 H67 1.091287
C68 H71 1.094560
C68 H69 1.089843
C68 H70 1.087853
C72 H74 1.094256
C72 H73 1.091555
C72 H75 1.091483
C76 H77 1.094075
C76 H78 1.092888
C76 H79 1.092209
C80 H82 1.094549
C80 H83 1.091153
C80 H81 1.090669
C84 H85 1.094516
C84 H86 1.089684
C84 H87 1.087397
C88 H91 1.094201
C88 H89 1.091731
C88 H90 1.091658

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x 9.616344 -9.845754 -0.229410
y -40.739540 40.450021 -0.289519
z -17.601329 17.694704 0.093376
μ [Debye] 0.9684

Quadrupole moment

NUC ELEC TOTAL
xx 7747.041747 -8012.460023 -265.418276
yy 7740.335962 -8003.745007 -263.409045
zz 4253.350791 -4474.164676 -220.813885
xy 10.681738 -10.630041 0.051696
xz -231.181245 235.946692 4.765447
yz -57.522268 57.462982 -0.059286
1/3 trace -249.880402
Anisotropy 44.408503

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 210
Occupied orbitals beta 205
Secondary orbitals alpha 1431
Secondary orbitals beta 1436
Number of basis functions 1641

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -6739.070157815 Eh
D3 Dispersion correction -0.126236773
Multiplicity (from alpha-beta) 6
<S^2> 8.814 (expected value: 8.750)

IR spectrum

Selected frequency :


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