GENERAL INFO

Title: coumoxystrobin_CONF367_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422737
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 1.353069
O1 C14 1.355603
O2 C21 1.416270
O2 C18 1.343991
O3 C14 1.213008
O4 C29 1.329273
O4 C31 1.425853
O5 C30 1.324227
O5 C32 1.425569
O6 C29 1.216285
C7 H34 1.089515
C7 C8 1.502823
C7 H33 1.092582
C7 C9 1.533998
C8 C14 1.451937
C8 C10 1.360717
C9 C12 1.528872
C9 H35 1.092637
C9 H36 1.093303
C10 C15 1.493367
C10 C11 1.446579
C11 C16 1.403782
C11 C13 1.389207
C12 H37 1.093074
C12 C20 1.523093
C12 H38 1.094415
C13 C17 1.387769
C15 H39 1.084594
C15 H40 1.091363
C15 H41 1.092261
C16 H42 1.081074
C16 C19 1.373556
C17 H43 1.081602
C17 C18 1.385497
C18 C19 1.402392
C19 H44 1.082358
C20 H46 1.092126
C20 H45 1.091217
C20 H47 1.088166
C21 H48 1.091073
C21 C22 1.509979
C21 H49 1.094579
C22 C24 1.392973
C22 C23 1.401115
C23 C26 1.481583
C23 C25 1.395812
C24 H50 1.083983
C24 C27 1.385335
C25 H51 1.082896
C25 C28 1.385223
C26 C29 1.462104
C26 C30 1.346055
C27 C28 1.386972
C27 H52 1.082055
C28 H53 1.082102
C30 H54 1.087138
C31 H56 1.086372
C31 H57 1.089953
C31 H55 1.089995
C32 H59 1.091274
C32 H60 1.086341
C32 H58 1.091539

Solvation input

CPCM Dielectric -0.05623531Eh

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 -1459.12148569 Eh
Nuclear Repulsion 3395.04806243 Eh
Electronic Energy -4854.16954812 Eh
One Electron Energy -8741.30949202 Eh
Two Electron Energy 3887.13994390 Eh
Potential Energy -2911.96150787 Eh
Kinetic Energy 1452.84002218 Eh
Virial Ratio 2.00432358
Dispersion correction -0.038141407 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.29370 -22.51238 -0.21868
y -16.21885 15.17785 -1.04099
z 3.70071 -1.91564 1.78507
μ [Debye] 5.28179

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12148569 Eh
Final Single Point Energy -1459.1596271
CPCM Dielectric -0.05623531 Eh
Nuclear Repulsion 3395.04806243 Eh
Dispersion correction -0.038141407 Eh

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