GENERAL INFO

Title: coumoxystrobin_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422825
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 C13 1.353476
O1 C14 1.356652
O2 C18 1.343394
O2 C21 1.414174
O3 C14 1.213286
O4 C29 1.328281
O4 C31 1.426753
O5 C30 1.322537
O5 C32 1.426295
O6 C29 1.216710
C7 C9 1.531841
C7 H34 1.090232
C7 H33 1.091289
C7 C8 1.504209
C8 C10 1.360711
C8 C14 1.450796
C9 C12 1.523076
C9 H36 1.094605
C9 H35 1.094103
C10 C11 1.444643
C10 C15 1.493084
C11 C13 1.389268
C11 C16 1.403163
C12 H37 1.093722
C12 H38 1.094456
C12 C20 1.520984
C13 C17 1.387243
C15 H40 1.092056
C15 H41 1.090788
C15 H39 1.085259
C16 H42 1.081121
C16 C19 1.373086
C17 H43 1.081297
C17 C18 1.385927
C18 C19 1.402326
C19 H44 1.082120
C20 H46 1.091608
C20 H45 1.090628
C20 H47 1.091780
C21 C22 1.512557
C21 H48 1.094929
C21 H49 1.091053
C22 C23 1.400636
C22 C24 1.395402
C23 C26 1.482256
C23 C25 1.398081
C24 H50 1.083916
C24 C27 1.383337
C25 H51 1.082997
C25 C28 1.383349
C26 C29 1.466734
C26 C30 1.344809
C27 C28 1.387898
C27 H52 1.081965
C28 H53 1.082008
C30 H54 1.087425
C31 H57 1.090558
C31 H55 1.089442
C31 H56 1.087206
C32 H60 1.090419
C32 H59 1.086340
C32 H58 1.090821

Solvation input

CPCM Dielectric -0.05632901Eh

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 -1459.12296338 Eh
Nuclear Repulsion 3418.75069779 Eh
Electronic Energy -4877.87366117 Eh
One Electron Energy -8789.30157485 Eh
Two Electron Energy 3911.42791368 Eh
Potential Energy -2911.95726892 Eh
Kinetic Energy 1452.83430554 Eh
Virial Ratio 2.00432854
Dispersion correction -0.038134543 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.66812 -20.09689 -1.42877
y -14.86775 13.59369 -1.27406
z 8.97328 -11.31990 -2.34662
μ [Debye] 7.69760

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12296338 Eh
Final Single Point Energy -1459.16109792
CPCM Dielectric -0.05632901 Eh
Nuclear Repulsion 3418.75069779 Eh
Dispersion correction -0.038134543 Eh

Report data Creative Commons License
This HTML file Creative Commons License