GENERAL INFO

Title: coumoxystrobin_CONF126_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422838
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 1.353329
O1 C14 1.356369
O2 C18 1.343854
O2 C21 1.415859
O3 C14 1.212797
O4 C29 1.329630
O4 C31 1.425429
O5 C30 1.323839
O5 C32 1.425401
O6 C29 1.216105
C7 H34 1.090939
C7 C8 1.501373
C7 H33 1.091492
C7 C9 1.528765
C8 C14 1.450748
C8 C10 1.360287
C9 C12 1.522266
C9 H35 1.094462
C9 H36 1.094830
C10 C15 1.493146
C10 C11 1.445045
C11 C16 1.403288
C11 C13 1.389058
C12 C20 1.520462
C12 H37 1.094121
C12 H38 1.094214
C13 C17 1.387532
C15 H39 1.085250
C15 H40 1.091303
C15 H41 1.091608
C16 H42 1.081182
C16 C19 1.373155
C17 C18 1.385508
C17 H43 1.081252
C18 C19 1.402467
C19 H44 1.082244
C20 H45 1.091540
C20 H46 1.090731
C20 H47 1.091597
C21 C22 1.510515
C21 H49 1.094887
C21 H48 1.091143
C22 C24 1.392931
C22 C23 1.401078
C23 C26 1.481456
C23 C25 1.395839
C24 H50 1.083946
C24 C27 1.385001
C25 H51 1.082802
C25 C28 1.385166
C26 C29 1.462280
C26 C30 1.346536
C27 C28 1.386893
C27 H52 1.082017
C28 H53 1.082015
C30 H54 1.087133
C31 H55 1.086444
C31 H56 1.089991
C31 H57 1.089999
C32 H59 1.091030
C32 H60 1.086777
C32 H58 1.091076

Solvation input

CPCM Dielectric -0.05625713Eh

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 -1459.12568605 Eh
Nuclear Repulsion 3343.51259944 Eh
Electronic Energy -4802.63828549 Eh
One Electron Energy -8638.35241913 Eh
Two Electron Energy 3835.71413364 Eh
Potential Energy -2911.97081749 Eh
Kinetic Energy 1452.84513144 Eh
Virial Ratio 2.00432293
Dispersion correction -0.035838134 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.64168 -29.86993 -0.22825
y -16.32448 15.68280 -0.64169
z 3.75786 -1.85182 1.90604
μ [Debye] 5.14476

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12568605 Eh
Final Single Point Energy -1459.16152419
CPCM Dielectric -0.05625713 Eh
Nuclear Repulsion 3343.51259944 Eh
Dispersion correction -0.035838134 Eh

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