GENERAL INFO

Title: /Methyl_Optimizations 11_V_IV_6_OCH3_12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330458
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C12H36O18V6
Calculation type: Geometry optimization TS
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 7

Bond distances

Atom1 Atom2 Distance
V1 O14 1.965626
V1 O12 1.991283
V1 O16 1.993220
V1 O23 1.966590
V1 O7 1.563559
V2 O66 1.563553
V2 O15 1.965682
V2 O13 1.991319
V2 O17 1.993181
V2 O22 1.966577
V3 O8 1.563385
V3 O20 1.967686
V3 O18 1.993006
V3 O14 1.967313
V3 O16 1.992482
V4 O9 1.563386
V4 O21 1.967639
V4 O19 1.993006
V4 O15 1.967312
V4 O17 1.992534
V5 O20 1.966019
V5 O18 1.993412
V5 O10 1.563648
V5 O13 1.991322
V5 O22 1.966861
V6 O21 1.965976
V6 O19 1.993481
V6 O11 1.563653
V6 O23 1.966834
V6 O12 1.991297
O12 C24 1.413642
O13 C67 1.413655
O14 C28 1.407748
O15 C29 1.407748
O16 C35 1.414009
O17 C36 1.414029
O18 C43 1.414092
O19 C44 1.414093
O20 C51 1.407767
O21 C52 1.407772
O22 C58 1.408843
O23 C59 1.408836
C24 H26 1.092883
C24 H27 1.093866
C24 H25 1.093838
C28 H30 1.090294
C28 H32 1.093714
C28 H33 1.091238
C29 H31 1.093714
C29 H71 1.091238
C29 H34 1.090294
C35 H39 1.092902
C35 H37 1.094087
C35 H41 1.093985
C36 H38 1.092900
C36 H42 1.094086
C36 H40 1.093983
C43 H47 1.094126
C43 H49 1.092948
C43 H45 1.093988
C44 H48 1.093987
C44 H46 1.092947
C44 H50 1.094126
C51 H72 1.091251
C51 H53 1.093720
C51 H56 1.090253
C52 H54 1.093719
C52 H57 1.090259
C52 H55 1.091251
C58 H62 1.090927
C58 H64 1.093723
C58 H60 1.090727
C59 H65 1.090926
C59 H61 1.093722
C59 H63 1.090729
C67 H68 1.093865
C67 H69 1.093836
C67 H70 1.092881

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -0.014156 0.014383 0.000227
y -0.019698 0.019393 -0.000305
z 0.001326 -0.001158 0.000168
μ [Debye] 0.0011

Quadrupole moment

NUC ELEC TOTAL
xx 8000.853596 -8228.476308 -227.622712
yy 7777.078015 -8005.587453 -228.509438
zz 2895.565903 -3070.554319 -174.988416
xy -97.402437 97.036472 -0.365965
xz -6.431171 6.370845 -0.060326
yz -7.716420 7.293394 -0.423026
1/3 trace -210.373522
Anisotropy 53.092157

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 198
Occupied orbitals beta 192
Secondary orbitals alpha 1218
Secondary orbitals beta 1224
Number of basis functions 1416

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -7495.549145210 Eh
D3 Dispersion correction -0.096281880
Multiplicity (from alpha-beta) 7
<S^2> 12.077 (expected value: 12.000)

IR spectrum

Selected frequency :


Report data Creative Commons License
This HTML file Creative Commons License