GENERAL INFO

Title: coumoxystrobin_CONF129_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422835
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 1.356212
O1 C13 1.354024
O2 C18 1.343309
O2 C21 1.413841
O3 C14 1.212896
O4 C31 1.426022
O4 C29 1.327914
O5 C30 1.322311
O5 C32 1.426273
O6 C29 1.216328
C7 H34 1.089715
C7 H33 1.091470
C7 C8 1.501533
C7 C9 1.530018
C8 C14 1.450147
C8 C10 1.359931
C9 C12 1.524514
C9 H35 1.093498
C9 H36 1.094761
C10 C11 1.444820
C10 C15 1.493370
C11 C16 1.403025
C11 C13 1.389334
C12 H38 1.094192
C12 H37 1.092950
C12 C20 1.521944
C13 C17 1.387665
C15 H39 1.091079
C15 H40 1.085354
C15 H41 1.091818
C16 C19 1.372922
C16 H42 1.081161
C17 C18 1.385916
C17 H43 1.081422
C18 C19 1.402098
C19 H44 1.082181
C20 H47 1.092089
C20 H45 1.090680
C20 H46 1.090715
C21 H48 1.095096
C21 H49 1.091009
C21 C22 1.512818
C22 C24 1.395745
C22 C23 1.400636
C23 C25 1.398579
C23 C26 1.482208
C24 H50 1.083949
C24 C27 1.383192
C25 C28 1.383016
C25 H51 1.083183
C26 C29 1.467051
C26 C30 1.344510
C27 C28 1.387788
C27 H52 1.082036
C28 H53 1.081825
C30 H54 1.087192
C31 H56 1.090524
C31 H57 1.089243
C31 H55 1.086535
C32 H59 1.086330
C32 H60 1.090459
C32 H58 1.090746

Solvation input

CPCM Dielectric -0.05556247Eh

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 -1459.12268957 Eh
Nuclear Repulsion 3361.53048222 Eh
Electronic Energy -4820.65317178 Eh
One Electron Energy -8674.86764405 Eh
Two Electron Energy 3854.21447227 Eh
Potential Energy -2911.96682078 Eh
Kinetic Energy 1452.84413122 Eh
Virial Ratio 2.00432156
Dispersion correction -0.036821091 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.16346 -29.57894 -1.41548
y -5.86586 3.23006 -2.63580
z 12.60374 -12.99343 -0.38969
μ [Debye] 7.66886

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12268957 Eh
Final Single Point Energy -1459.15951066
CPCM Dielectric -0.05556247 Eh
Nuclear Repulsion 3361.53048222 Eh
Dispersion correction -0.036821091 Eh

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