GENERAL INFO

Title: /Methyl_Optimizations 12_V_IV_5_OCH3_10_HOCH3_2_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330457
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C12H38ClO17V5
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 O14 1.980039
V2 O7 1.570424
V2 O16 2.000852
V2 O23 1.980024
V2 O12 2.000832
V3 O14 1.979978
V3 O18 2.003173
V3 O8 1.571302
V3 O16 2.003600
V3 O20 1.972562
V4 O15 1.949876
V4 O9 1.572989
V4 O21 2.002841
V4 O17 2.058739
V4 O19 1.996109
V5 O10 1.572973
V5 O22 1.949866
V5 O20 2.002725
V5 O13 2.058702
V5 O18 1.996088
V6 O11 1.571308
V6 O12 2.003643
V6 O19 2.003219
V6 O23 1.979973
V6 O21 1.972639
O12 C24 1.403149
O13 C66 1.413111
O13 H72 1.066028
O14 C28 1.400968
O15 C29 1.395508
O16 C35 1.403177
O17 C36 1.413129
O17 H73 1.065985
O18 C43 1.404587
O19 C44 1.404591
O20 C51 1.400268
O21 C52 1.400280
O22 C58 1.395503
O23 C59 1.400964
C24 H27 1.094988
C24 H26 1.095365
C24 H25 1.094958
C28 H32 1.094289
C28 H33 1.093340
C28 H30 1.093425
C29 H34 1.096823
C29 H70 1.098131
C29 H31 1.098253
C35 H39 1.094958
C35 H37 1.094996
C35 H41 1.095360
C36 H40 1.094219
C36 H38 1.094029
C36 H42 1.091138
C43 H49 1.095315
C43 H45 1.094879
C43 H47 1.094653
C44 H48 1.095313
C44 H46 1.094883
C44 H50 1.094660
C51 H56 1.093718
C51 H53 1.094751
C51 H71 1.094714
C52 H57 1.093719
C52 H54 1.094719
C52 H55 1.094749
C58 H64 1.096822
C58 H60 1.098136
C58 H62 1.098253
C59 H61 1.093338
C59 H63 1.094288
C59 H65 1.093431
C66 H67 1.091141
C66 H69 1.094224
C66 H68 1.094027

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x 0.071213 -0.078132 -0.006919
y -18.642045 17.536258 -1.105787
z -1.528404 1.533065 0.004661
μ [Debye] 2.8107

Quadrupole moment

NUC ELEC TOTAL
xx 7147.379368 -7399.756031 -252.376663
yy 6737.414091 -6970.807965 -233.393874
zz 2787.841563 -2981.294027 -193.452465
xy -1.914244 2.021283 0.107039
xz 69.320017 -64.091406 5.228611
yz -0.905111 0.886955 -0.018156
1/3 trace -226.407667
Anisotropy 52.876387

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 192
Occupied orbitals beta 187
Secondary orbitals alpha 1197
Secondary orbitals beta 1202
Number of basis functions 1389

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -6937.803228040 Eh
D3 Dispersion correction -0.105279428
Multiplicity (from alpha-beta) 6
<S^2> 8.816 (expected value: 8.750)

IR spectrum

Selected frequency :


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