GENERAL INFO

Title: /Methyl_Optimizations 13_V_IV_5_OCH3_10_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330455
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C10H30ClO15V5
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 2.038206
V2 O7 1.571927
V2 O21 2.003453
V2 O15 2.021124
V2 O13 2.019974
V3 O8 1.572269
V3 O13 2.022349
V3 O15 2.018513
V3 O18 1.994978
V3 O16 2.040594
V4 O17 2.025924
V4 O9 1.570701
V4 O19 2.036002
V4 O20 2.025083
V4 O14 1.997473
V5 O20 2.014459
V5 O18 2.007872
V5 O14 1.999901
V5 O10 1.570477
V5 O16 2.045983
V6 O12 2.037964
V6 O11 1.572141
V6 O21 2.003393
V6 O17 2.021784
V6 O19 2.009976
O12 C22 1.403756
O13 C26 1.399011
O14 C27 1.394868
O15 C33 1.404289
O16 C37 1.404522
O17 C38 1.404932
O18 C45 1.394799
O19 C46 1.396338
O20 C52 1.396992
O21 C53 1.398959
C22 H24 1.095913
C22 H23 1.095571
C22 H25 1.095805
C26 H31 1.096027
C26 H30 1.095922
C26 H28 1.095910
C27 H32 1.096374
C27 H60 1.095731
C27 H29 1.094421
C33 H35 1.095614
C33 H34 1.095542
C33 H36 1.095154
C37 H43 1.095754
C37 H39 1.095516
C37 H41 1.095793
C38 H40 1.095376
C38 H44 1.095080
C38 H42 1.095684
C45 H61 1.094734
C45 H47 1.096373
C45 H50 1.095608
C46 H49 1.096507
C46 H51 1.095323
C46 H48 1.096541
C52 H54 1.096320
C52 H56 1.096125
C52 H58 1.095057
C53 H59 1.095466
C53 H57 1.095087
C53 H55 1.094427

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x 2.376672 -2.431506 -0.054835
y 2.285114 -2.508568 -0.223453
z 6.548289 -6.742845 -0.194556
μ [Debye] 0.7659

Quadrupole moment

NUC ELEC TOTAL
xx 5352.597845 -5573.303034 -220.705189
yy 5030.047446 -5254.470104 -224.422658
zz 2397.148076 -2569.142967 -171.994891
xy 2.620706 -2.238862 0.381844
xz 4.038258 -3.502941 0.535317
yz 3.027578 -3.978156 -0.950578
1/3 trace -205.707579
Anisotropy 50.710942

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 174
Occupied orbitals beta 169
Secondary orbitals alpha 1043
Secondary orbitals beta 1048
Number of basis functions 1217

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -6706.453213777 Eh
D3 Dispersion correction -0.085891612
Multiplicity (from alpha-beta) 6
<S^2> 8.819 (expected value: 8.750)

IR spectrum

Selected frequency :


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