GENERAL INFO

Title: /Methyl_Optimizations 13_V_IV_5_OCH3_10_F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330454
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C10H30FO15V5
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 O12 2.001557
V2 O7 1.574490
V2 O21 1.983520
V2 O15 2.001792
V2 O13 1.983448
V3 O13 1.976934
V3 O8 1.573846
V3 O15 1.994740
V3 O16 2.000129
V3 O18 1.973987
V4 O19 1.970962
V4 O9 1.571871
V4 O17 1.997066
V4 O14 1.974085
V4 O20 1.970810
V5 O16 1.996424
V5 O14 1.971382
V5 O20 1.974038
V5 O10 1.571655
V5 O18 1.971246
V6 O12 1.994992
V6 O11 1.573858
V6 O21 1.978156
V6 O17 2.000710
V6 O19 1.974751
O12 C22 1.402883
O13 C26 1.398747
O14 C27 1.395252
O15 C33 1.402885
O16 C37 1.403697
O17 C38 1.403695
O18 C45 1.394307
O19 C46 1.394119
O20 C52 1.395166
O21 C53 1.398658
C22 H25 1.095702
C22 H24 1.095800
C22 H23 1.094998
C26 H30 1.093113
C26 H28 1.095121
C26 H31 1.095610
C27 H60 1.094492
C27 H32 1.096053
C27 H29 1.093990
C33 H36 1.095662
C33 H35 1.095710
C33 H34 1.094999
C37 H39 1.094917
C37 H43 1.095366
C37 H41 1.095445
C38 H44 1.095422
C38 H42 1.094951
C38 H40 1.095465
C45 H61 1.094457
C45 H47 1.096159
C45 H50 1.094687
C46 H51 1.094800
C46 H48 1.094499
C46 H49 1.096221
C52 H56 1.096042
C52 H58 1.094521
C52 H54 1.093957
C53 H55 1.095678
C53 H59 1.095165
C53 H57 1.093226

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x -3.776700 3.778296 0.001596
y 3.091933 -3.002337 0.089597
z -1.260111 1.264841 0.004730
μ [Debye] 0.2281

Quadrupole moment

NUC ELEC TOTAL
xx 4998.522447 -5211.515585 -212.993138
yy 4793.547990 -5010.790422 -217.242432
zz 2439.853046 -2604.683127 -164.830081
xy 20.659619 -20.335217 0.324401
xz 19.972771 -19.325731 0.647040
yz 28.369547 -28.850071 -0.480524
1/3 trace -198.355217
Anisotropy 50.444623

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 170
Occupied orbitals beta 165
Secondary orbitals alpha 1041
Secondary orbitals beta 1046
Number of basis functions 1211

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -6346.213900892 Eh
D3 Dispersion correction -0.085265449
Multiplicity (from alpha-beta) 6
<S^2> 8.814 (expected value: 8.750)

IR spectrum

Selected frequency :


Report data Creative Commons License
This HTML file Creative Commons License