GENERAL INFO

Title: coumoxystrobin_CONF767_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422905
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 1.355588
O1 C13 1.350746
O2 C18 1.344115
O2 C21 1.418817
O3 C14 1.208647
O4 C29 1.328717
O4 C31 1.425365
O5 C30 1.321741
O5 C32 1.425234
O6 C29 1.212446
C7 H33 1.091499
C7 C8 1.501701
C7 H34 1.091142
C7 C9 1.529804
C8 C14 1.455112
C8 C10 1.358607
C9 C12 1.522233
C9 H35 1.095093
C9 H36 1.094588
C10 C11 1.445936
C10 C15 1.493973
C11 C13 1.394295
C11 C16 1.397006
C12 C20 1.520904
C12 H37 1.094692
C12 H38 1.094230
C13 C17 1.382172
C15 H40 1.091598
C15 H39 1.085502
C15 H41 1.091780
C16 H42 1.081457
C16 C19 1.378859
C17 C18 1.390164
C17 H43 1.083177
C18 C19 1.399250
C19 H44 1.079034
C20 H47 1.091810
C20 H45 1.091140
C20 H46 1.092026
C21 H49 1.091173
C21 H48 1.094223
C21 C22 1.508075
C22 C24 1.391856
C22 C23 1.400033
C23 C25 1.393907
C23 C26 1.482759
C24 H50 1.083034
C24 C27 1.385869
C25 C28 1.385689
C25 H51 1.083142
C26 C30 1.345743
C26 C29 1.467318
C27 C28 1.387025
C27 H52 1.082432
C28 H53 1.082347
C30 H54 1.087858
C31 H57 1.086897
C31 H56 1.090620
C31 H55 1.090321
C32 H58 1.086988
C32 H59 1.091332
C32 H60 1.091268

Solvation input

CPCM Dielectric -0.04457058Eh

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 -1459.13731967 Eh
Nuclear Repulsion 3136.54572605 Eh
Electronic Energy -4595.68304572 Eh
One Electron Energy -8223.35031497 Eh
Two Electron Energy 3627.66726925 Eh
Potential Energy -2911.97866309 Eh
Kinetic Energy 1452.84134342 Eh
Virial Ratio 2.00433356
Dispersion correction -0.030650365 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.66412 -30.28915 -1.62503
y -19.93667 16.91051 -3.02616
z -4.66183 2.89661 -1.76522
μ [Debye] 9.81619

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13731967 Eh
Final Single Point Energy -1459.16797004
CPCM Dielectric -0.04457058 Eh
Nuclear Repulsion 3136.54572605 Eh
Dispersion correction -0.030650365 Eh

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