GENERAL INFO

Title: coumoxystrobin_CONF312_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422982
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C14 1.353685
O1 C13 1.350588
O2 C18 1.342035
O2 C21 1.412845
O3 C14 1.208690
O4 C31 1.425175
O4 C29 1.328463
O5 C30 1.322372
O5 C32 1.424512
O6 C29 1.213499
C7 H34 1.089521
C7 C8 1.502133
C7 C9 1.533315
C7 H33 1.091623
C8 C10 1.359687
C8 C14 1.456451
C9 H35 1.094153
C9 H36 1.093489
C9 C12 1.522768
C10 C11 1.448327
C10 C15 1.493344
C11 C16 1.398586
C11 C13 1.394314
C12 C20 1.521153
C12 H38 1.094466
C12 H37 1.094404
C13 C17 1.380934
C15 H39 1.084515
C15 H41 1.091590
C15 H40 1.091654
C16 H42 1.081693
C16 C19 1.379552
C17 H43 1.083055
C17 C18 1.389060
C18 C19 1.399407
C19 H44 1.080861
C20 H45 1.091899
C20 H47 1.091089
C20 H46 1.091882
C21 H48 1.095183
C21 H49 1.091339
C21 C22 1.511542
C22 C24 1.394938
C22 C23 1.401216
C23 C25 1.398249
C23 C26 1.482308
C24 H50 1.084172
C24 C27 1.383459
C25 C28 1.383340
C25 H51 1.083162
C26 C30 1.344295
C26 C29 1.469113
C27 C28 1.387768
C27 H52 1.082317
C28 H53 1.082661
C30 H54 1.087774
C31 H56 1.090187
C31 H57 1.086993
C31 H55 1.091503
C32 H60 1.087018
C32 H59 1.091731
C32 H58 1.091151

Solvation input

CPCM Dielectric -0.04670373Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.13261263 Eh
Nuclear Repulsion 3402.03312703 Eh
Electronic Energy -4861.16573966 Eh
One Electron Energy -8755.59734070 Eh
Two Electron Energy 3894.43160104 Eh
Potential Energy -2911.97560365 Eh
Kinetic Energy 1452.84299102 Eh
Virial Ratio 2.00432918
Dispersion correction -0.038028645 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.67010 -17.09855 -2.42844
y 2.18845 0.69051 2.87896
z 21.47891 -20.79407 0.68484
μ [Debye] 9.73040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13261263 Eh
Final Single Point Energy -1459.17064127
CPCM Dielectric -0.04670373 Eh
Nuclear Repulsion 3402.03312703 Eh
Dispersion correction -0.038028645 Eh

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