GENERAL INFO

Title: coumoxystrobin_CONF120_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422844
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 1.356523
O1 C13 1.354074
O2 C18 1.343560
O2 C21 1.414008
O3 C14 1.212912
O4 C29 1.328425
O4 C31 1.426714
O5 C30 1.322979
O5 C32 1.426498
O6 C29 1.216785
C7 H34 1.090164
C7 H33 1.091326
C7 C8 1.501809
C7 C9 1.530713
C8 C14 1.450766
C8 C10 1.360201
C9 H36 1.094739
C9 H35 1.093821
C9 C12 1.524986
C10 C11 1.444835
C10 C15 1.492903
C11 C13 1.389349
C11 C16 1.402930
C12 H37 1.092945
C12 H38 1.094339
C12 C20 1.521863
C13 C17 1.387328
C15 H41 1.091652
C15 H39 1.091284
C15 H40 1.085204
C16 H42 1.081102
C16 C19 1.373029
C17 H43 1.081339
C17 C18 1.386118
C18 C19 1.402287
C19 H44 1.082038
C20 H46 1.090725
C20 H47 1.090746
C20 H45 1.091918
C21 C22 1.512261
C21 H48 1.094951
C21 H49 1.091090
C22 C23 1.400598
C22 C24 1.395240
C23 C26 1.482577
C23 C25 1.397868
C24 C27 1.383550
C24 H50 1.083957
C25 H51 1.083039
C25 C28 1.383263
C26 C29 1.467217
C26 C30 1.344567
C27 C28 1.387749
C27 H52 1.081994
C28 H53 1.081952
C30 H54 1.087373
C31 H55 1.090610
C31 H57 1.086849
C31 H56 1.089472
C32 H60 1.090442
C32 H59 1.086350
C32 H58 1.090832

Solvation input

CPCM Dielectric -0.05601157Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.12301296 Eh
Nuclear Repulsion 3370.15390861 Eh
Electronic Energy -4829.27692157 Eh
One Electron Energy -8692.16963411 Eh
Two Electron Energy 3862.89271254 Eh
Potential Energy -2911.95502412 Eh
Kinetic Energy 1452.83201116 Eh
Virial Ratio 2.00433016
Dispersion correction -0.036821967 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.95192 -26.38916 -1.43723
y -11.88158 10.47397 -1.40762
z 9.47667 -11.71956 -2.24289
μ [Debye] 7.65819

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12301296 Eh
Final Single Point Energy -1459.15983493
CPCM Dielectric -0.05601157 Eh
Nuclear Repulsion 3370.15390861 Eh
Dispersion correction -0.036821967 Eh

Report data Creative Commons License
This HTML file Creative Commons License