GENERAL INFO

Title: coumoxystrobin_CONF73_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422910
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 1.354663
O1 C13 1.349809
O2 C21 1.413031
O2 C18 1.340768
O3 C14 1.209460
O4 C31 1.424530
O4 C29 1.327814
O5 C32 1.424505
O5 C30 1.321983
O6 C29 1.213705
C7 H34 1.091132
C7 C9 1.529643
C7 H33 1.091464
C7 C8 1.501789
C8 C14 1.453652
C8 C10 1.359582
C9 H35 1.094552
C9 C12 1.522776
C9 H36 1.095122
C10 C15 1.493621
C10 C11 1.446008
C11 C13 1.390107
C11 C16 1.402790
C12 H38 1.094585
C12 H37 1.094261
C12 C20 1.520850
C13 C17 1.387459
C15 H41 1.085572
C15 H40 1.091726
C15 H39 1.091793
C16 H42 1.081445
C16 C19 1.373434
C17 H43 1.081498
C17 C18 1.386265
C18 C19 1.401954
C19 H44 1.082392
C20 H47 1.091887
C20 H45 1.092046
C20 H46 1.091139
C21 H48 1.095300
C21 H49 1.091209
C21 C22 1.511375
C22 C23 1.400551
C22 C24 1.394972
C23 C26 1.482609
C23 C25 1.398013
C24 C27 1.383332
C24 H50 1.084249
C25 C28 1.383415
C25 H51 1.083353
C26 C29 1.468786
C26 C30 1.344025
C27 H52 1.082375
C27 C28 1.387613
C28 H53 1.082352
C30 H54 1.087615
C31 H55 1.091388
C31 H57 1.087017
C31 H56 1.089979
C32 H59 1.091485
C32 H58 1.091212
C32 H60 1.086997

Solvation input

CPCM Dielectric -0.04485440Eh

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 -1459.13476684 Eh
Nuclear Repulsion 3332.09291278 Eh
Electronic Energy -4791.22767962 Eh
One Electron Energy -8615.88861209 Eh
Two Electron Energy 3824.66093246 Eh
Potential Energy -2911.98545218 Eh
Kinetic Energy 1452.85068533 Eh
Virial Ratio 2.00432535
Dispersion correction -0.035542146 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.29715 -30.94587 -1.64872
y -0.13202 -1.75920 -1.89122
z 11.64064 -10.46221 1.17843
μ [Debye] 7.04573

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13476684 Eh
Final Single Point Energy -1459.17030899
CPCM Dielectric -0.0448544 Eh
Nuclear Repulsion 3332.09291278 Eh
Dispersion correction -0.035542146 Eh

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