GENERAL INFO

Title: coumoxystrobin_CONF166_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422815
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 1.355369
O1 C13 1.353166
O2 C21 1.415442
O2 C18 1.343882
O3 C14 1.213348
O4 C29 1.329332
O4 C31 1.427127
O5 C32 1.426015
O5 C30 1.323123
O6 C29 1.216449
C7 H34 1.092048
C7 H33 1.089701
C7 C8 1.502828
C7 C9 1.532389
C8 C10 1.361489
C8 C14 1.452264
C9 H35 1.093645
C9 C12 1.522569
C9 H36 1.093954
C10 C15 1.493876
C10 C11 1.446402
C11 C16 1.403319
C11 C13 1.389052
C12 C20 1.521280
C12 H37 1.093851
C12 H38 1.094293
C13 C17 1.387957
C15 H39 1.091464
C15 H40 1.091690
C15 H41 1.084460
C16 H42 1.081175
C16 C19 1.373182
C17 H43 1.081423
C17 C18 1.385337
C18 C19 1.402075
C19 H44 1.082369
C20 H47 1.091995
C20 H46 1.090673
C20 H45 1.091783
C21 H48 1.091079
C21 C22 1.510594
C21 H49 1.094760
C22 C24 1.393237
C22 C23 1.400986
C23 C26 1.481141
C23 C25 1.396200
C24 C27 1.385113
C24 H50 1.084012
C25 H51 1.083039
C25 C28 1.384980
C26 C30 1.346543
C26 C29 1.461026
C27 H52 1.082041
C27 C28 1.387254
C28 H53 1.082143
C30 H54 1.086951
C31 H57 1.090013
C31 H55 1.086424
C31 H56 1.090078
C32 H60 1.086946
C32 H58 1.091138
C32 H59 1.091202

Solvation input

CPCM Dielectric -0.05607095Eh

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 -1459.12474150 Eh
Nuclear Repulsion 3356.06744711 Eh
Electronic Energy -4815.19218861 Eh
One Electron Energy -8663.45401582 Eh
Two Electron Energy 3848.26182722 Eh
Potential Energy -2911.95719393 Eh
Kinetic Energy 1452.83245243 Eh
Virial Ratio 2.00433105
Dispersion correction -0.036649442 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.12812 -30.44623 -0.31811
y -5.00757 3.93070 -1.07687
z 7.28998 -5.61537 1.67462
μ [Debye] 5.12485

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1247415 Eh
Final Single Point Energy -1459.16139094
CPCM Dielectric -0.05607095 Eh
Nuclear Repulsion 3356.06744711 Eh
Dispersion correction -0.036649442 Eh

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