GENERAL INFO

Title: coumoxystrobin_CONF114_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/232779
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
Calculation type: Single point
Method:

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 1.355016
O1 C13 1.350022
O2 C21 1.412029
O2 C18 1.341042
O3 C14 1.209472
O4 C31 1.424206
O4 C29 1.328115
O5 C32 1.424182
O5 C30 1.322204
O6 C29 1.214148
C7 C9 1.531910
C7 C8 1.501885
C7 H33 1.091431
C7 H34 1.090306
C8 C14 1.454074
C8 C10 1.359573
C9 C12 1.525047
C9 H36 1.094783
C9 H35 1.094203
C10 C15 1.493864
C10 C11 1.445731
C11 C16 1.402720
C11 C13 1.390105
C12 C20 1.521811
C12 H38 1.094668
C12 H37 1.093402
C13 C17 1.387590
C15 H39 1.092037
C15 H40 1.091426
C15 H41 1.085407
C16 C19 1.372966
C16 H42 1.081368
C17 C18 1.386161
C17 H43 1.081476
C18 C19 1.402197
C19 H44 1.082367
C20 H45 1.092178
C20 H47 1.091226
C20 H46 1.091048
C21 C22 1.512747
C21 H48 1.095587
C21 H49 1.091447
C22 C23 1.400339
C22 C24 1.395397
C23 C26 1.482075
C23 C25 1.397910
C24 C27 1.383090
C24 H50 1.084286
C25 C28 1.383037
C25 H51 1.083218
C26 C29 1.468519
C26 C30 1.343908
C27 C28 1.387644
C27 H52 1.082290
C28 H53 1.082306
C30 H54 1.087746
C31 H57 1.091099
C31 H55 1.089537
C31 H56 1.087085
C32 H60 1.091504
C32 H59 1.091212
C32 H58 1.086998

Solvation input

CPCM Dielectric -0.04503781Eh

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 -1459.13304451 Eh
Nuclear Repulsion 3371.03552964 Eh
Electronic Energy -4830.16857416 Eh
One Electron Energy -8693.78514980 Eh
Two Electron Energy 3863.61657564 Eh
Potential Energy -2911.98025378 Eh
Kinetic Energy 1452.84720926 Eh
Virial Ratio 2.00432656
Dispersion correction -0.036764644 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.70303 26.09868 1.39565
y 12.69135 -11.54886 1.14250
z 8.62738 -10.81457 -2.18719
μ [Debye] 7.20586

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13304451 Eh
CPCM Dielectric -0.04503781 Eh
Nuclear Repulsion 3371.03552964 Eh
Dispersion correction -0.036764644 Eh

Report data Creative Commons License
This HTML file Creative Commons License