GENERAL INFO

Title: coumoxystrobin_CONF67_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422916
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 1.354276
O1 C13 1.349536
O2 C18 1.342323
O2 C21 1.420573
O3 C14 1.210035
O4 C29 1.329629
O4 C31 1.424548
O5 C30 1.320200
O5 C32 1.425584
O6 C29 1.212678
C7 H33 1.092090
C7 C9 1.530300
C7 H34 1.089855
C7 C8 1.501476
C8 C10 1.359958
C8 C14 1.454096
C9 H36 1.095199
C9 H35 1.093513
C9 C12 1.524874
C10 C15 1.494099
C10 C11 1.446327
C11 C16 1.403482
C11 C13 1.389925
C12 C20 1.521964
C12 H37 1.093371
C12 H38 1.094511
C13 C17 1.386738
C15 H39 1.091723
C15 H41 1.085453
C15 H40 1.091310
C16 C19 1.374102
C16 H42 1.081541
C17 H43 1.079628
C17 C18 1.385526
C18 C19 1.402681
C19 H44 1.082421
C20 H45 1.091071
C20 H46 1.091138
C20 H47 1.092482
C21 H48 1.093855
C21 H49 1.090941
C21 C22 1.508830
C22 C23 1.399854
C22 C24 1.392721
C23 C25 1.394780
C23 C26 1.482891
C24 H50 1.083101
C24 C27 1.385419
C25 H51 1.083063
C25 C28 1.384988
C26 C30 1.347137
C26 C29 1.466506
C27 H52 1.082401
C27 C28 1.387341
C28 H53 1.082380
C30 H54 1.087996
C31 H56 1.090601
C31 H55 1.090259
C31 H57 1.086855
C32 H59 1.090907
C32 H60 1.091160
C32 H58 1.086146

Solvation input

CPCM Dielectric -0.03972030Eh

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 -1459.13859131 Eh
Nuclear Repulsion 3228.30996067 Eh
Electronic Energy -4687.44855198 Eh
One Electron Energy -8407.93342967 Eh
Two Electron Energy 3720.48487769 Eh
Potential Energy -2911.97351044 Eh
Kinetic Energy 1452.83491913 Eh
Virial Ratio 2.00433888
Dispersion correction -0.032366016 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.11304 -34.62067 0.49237
y -0.91473 2.88865 1.97392
z 0.34582 -0.15959 0.18623
μ [Debye] 5.19265

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13859131 Eh
Final Single Point Energy -1459.17095732
CPCM Dielectric -0.0397203 Eh
Nuclear Repulsion 3228.30996067 Eh
Dispersion correction -0.032366016 Eh

Report data Creative Commons License
This HTML file Creative Commons License