GENERAL INFO

Title: coumoxystrobin_CONF318_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422978
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 1.354980
O1 C13 1.351223
O2 C18 1.342072
O2 C21 1.415234
O3 C14 1.208685
O4 C29 1.329450
O4 C31 1.424310
O5 C30 1.323081
O5 C32 1.424078
O6 C29 1.213171
C7 C8 1.501605
C7 H34 1.090168
C7 H33 1.091739
C7 C9 1.530905
C8 C14 1.454730
C8 C10 1.358652
C9 H36 1.095187
C9 H35 1.093540
C9 C12 1.524876
C10 C11 1.446461
C10 C15 1.494117
C11 C16 1.397283
C11 C13 1.394516
C12 H38 1.094451
C12 H37 1.093303
C12 C20 1.522257
C13 C17 1.381695
C15 H39 1.091531
C15 H41 1.091729
C15 H40 1.085764
C16 H42 1.081462
C16 C19 1.379094
C17 H43 1.083379
C17 C18 1.389586
C18 C19 1.398590
C19 H44 1.080230
C20 H45 1.091158
C20 H46 1.092470
C20 H47 1.091182
C21 H49 1.095169
C21 H48 1.091207
C21 C22 1.509786
C22 C23 1.401712
C22 C24 1.392673
C23 C25 1.395672
C23 C26 1.481608
C24 H50 1.084255
C24 C27 1.385303
C25 H51 1.083040
C25 C28 1.385372
C26 C29 1.464411
C26 C30 1.345849
C27 C28 1.386583
C27 H52 1.082404
C28 H53 1.082376
C30 H54 1.087460
C31 H55 1.090649
C31 H56 1.087112
C31 H57 1.090533
C32 H60 1.087182
C32 H58 1.091539
C32 H59 1.091878

Solvation input

CPCM Dielectric -0.04505283Eh

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 -1459.13473337 Eh
Nuclear Repulsion 3319.46749496 Eh
Electronic Energy -4778.60222833 Eh
One Electron Energy -8589.96046901 Eh
Two Electron Energy 3811.35824068 Eh
Potential Energy -2911.98830561 Eh
Kinetic Energy 1452.85357224 Eh
Virial Ratio 2.00432333
Dispersion correction -0.035871998 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.21629 -32.70424 -0.48795
y 5.57652 -2.68529 2.89123
z -12.24582 9.72197 -2.52385
μ [Debye] 9.83356

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13473337 Eh
Final Single Point Energy -1459.17060537
CPCM Dielectric -0.04505283 Eh
Nuclear Repulsion 3319.46749496 Eh
Dispersion correction -0.035871998 Eh

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