GENERAL INFO

Title: coumoxystrobin_CONF168_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422813
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 1.355443
O1 C13 1.353354
O2 C21 1.415676
O2 C18 1.343966
O3 C14 1.213293
O4 C29 1.329377
O4 C31 1.427007
O5 C32 1.425978
O5 C30 1.323243
O6 C29 1.216409
C7 H34 1.091976
C7 H33 1.089698
C7 C8 1.502770
C7 C9 1.532498
C8 C10 1.361439
C8 C14 1.452364
C9 H35 1.093686
C9 C12 1.522559
C9 H36 1.093922
C10 C15 1.493903
C10 C11 1.446400
C11 C16 1.403323
C11 C13 1.389032
C12 C20 1.521286
C12 H37 1.093830
C12 H38 1.094277
C13 C17 1.387906
C15 H41 1.091408
C15 H39 1.091671
C15 H40 1.084447
C16 H42 1.081181
C16 C19 1.373188
C17 H43 1.081398
C17 C18 1.385382
C18 C19 1.402091
C19 H44 1.082370
C20 H46 1.091949
C20 H45 1.090670
C20 H47 1.091739
C21 H48 1.091071
C21 C22 1.510508
C21 H49 1.094761
C22 C24 1.393189
C22 C23 1.401020
C23 C26 1.481141
C23 C25 1.396128
C24 C27 1.385101
C24 H50 1.083973
C25 H51 1.083014
C25 C28 1.384997
C26 C30 1.346538
C26 C29 1.461152
C27 H52 1.082025
C27 C28 1.387192
C28 H53 1.082129
C30 H54 1.086963
C31 H55 1.090004
C31 H56 1.086381
C31 H57 1.090057
C32 H60 1.086884
C32 H58 1.091076
C32 H59 1.091152

Solvation input

CPCM Dielectric -0.05617552Eh

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 -1459.12478113 Eh
Nuclear Repulsion 3356.34538660 Eh
Electronic Energy -4815.47016773 Eh
One Electron Energy -8664.00996896 Eh
Two Electron Energy 3848.53980123 Eh
Potential Energy -2911.95811095 Eh
Kinetic Energy 1452.83332982 Eh
Virial Ratio 2.00433047
Dispersion correction -0.036657761 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.09839 -30.42148 -0.32309
y -5.22232 4.09994 -1.12238
z 7.27095 -5.61283 1.65812
μ [Debye] 5.15520

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12478113 Eh
Final Single Point Energy -1459.16143889
CPCM Dielectric -0.05617552 Eh
Nuclear Repulsion 3356.3453866 Eh
Dispersion correction -0.036657761 Eh

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