GENERAL INFO

Title: coumoxystrobin_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422946
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 C13 1.349065
O1 C14 1.355487
O2 C18 1.341303
O2 C21 1.413640
O3 C14 1.209517
O4 C29 1.329203
O4 C31 1.423629
O5 C30 1.322229
O5 C32 1.423240
O6 C29 1.213567
C7 H34 1.091612
C7 H33 1.090433
C7 C8 1.504423
C7 C9 1.532584
C8 C14 1.453659
C8 C10 1.360357
C9 H36 1.094493
C9 H35 1.095008
C9 C12 1.523354
C10 C15 1.493969
C10 C11 1.445162
C11 C16 1.403328
C11 C13 1.389700
C12 C20 1.521356
C12 H38 1.093722
C12 H37 1.094503
C13 C17 1.387919
C15 H40 1.085538
C15 H41 1.091279
C15 H39 1.092111
C16 H42 1.081488
C16 C19 1.373188
C17 H43 1.081470
C17 C18 1.385509
C18 C19 1.402417
C19 H44 1.082531
C20 H47 1.091984
C20 H46 1.092163
C20 H45 1.091080
C21 H48 1.091486
C21 H49 1.095369
C21 C22 1.511163
C22 C24 1.393229
C22 C23 1.400978
C23 C26 1.481263
C23 C25 1.396256
C24 H50 1.084236
C24 C27 1.384617
C25 H51 1.083094
C25 C28 1.384719
C26 C29 1.463305
C26 C30 1.346255
C27 H52 1.082321
C27 C28 1.386790
C28 H53 1.082376
C30 H54 1.087674
C31 H56 1.090770
C31 H57 1.090616
C31 H55 1.087052
C32 H58 1.091994
C32 H59 1.087864
C32 H60 1.091738

Solvation input

CPCM Dielectric -0.04546985Eh

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 -1459.13411891 Eh
Nuclear Repulsion 3400.94257564 Eh
Electronic Energy -4860.07669456 Eh
One Electron Energy -8752.98895552 Eh
Two Electron Energy 3892.91226096 Eh
Potential Energy -2911.98343976 Eh
Kinetic Energy 1452.84932084 Eh
Virial Ratio 2.00432584
Dispersion correction -0.037612447 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.89315 -23.15356 -0.26041
y -17.71877 17.10857 -0.61020
z 3.01293 -1.29745 1.71548
μ [Debye] 4.67513

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13411891 Eh
Final Single Point Energy -1459.17173136
CPCM Dielectric -0.04546985 Eh
Nuclear Repulsion 3400.94257564 Eh
Dispersion correction -0.037612447 Eh

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