GENERAL INFO

Title: coumoxystrobin_CONF233_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422791
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 1.356218
O1 C13 1.354962
O2 C18 1.345418
O2 C21 1.417701
O3 C14 1.212589
O4 C29 1.329586
O4 C31 1.425967
O5 C30 1.324181
O5 C32 1.425778
O6 C29 1.215919
C7 C8 1.501786
C7 H34 1.090926
C7 C9 1.529614
C7 H33 1.091306
C8 C10 1.359575
C8 C14 1.451992
C9 C12 1.522661
C9 H35 1.094341
C9 H36 1.094824
C10 C11 1.445484
C10 C15 1.493517
C11 C16 1.397921
C11 C13 1.393680
C12 C20 1.520944
C12 H37 1.094004
C12 H38 1.094148
C13 C17 1.381563
C15 H41 1.091065
C15 H40 1.085067
C15 H39 1.091634
C16 H42 1.081070
C16 C19 1.378680
C17 H43 1.083139
C17 C18 1.389600
C18 C19 1.398755
C19 H44 1.080235
C20 H47 1.090706
C20 H45 1.091492
C20 H46 1.091589
C21 C22 1.510359
C21 H48 1.094344
C21 H49 1.091057
C22 C24 1.392929
C22 C23 1.401365
C23 C25 1.395781
C23 C26 1.481069
C24 H50 1.083859
C24 C27 1.385346
C25 C28 1.385194
C25 H51 1.082774
C26 C30 1.346202
C26 C29 1.462654
C27 H52 1.082058
C27 C28 1.386841
C28 H53 1.082008
C30 H54 1.087179
C31 H56 1.089814
C31 H55 1.086378
C31 H57 1.089999
C32 H60 1.091016
C32 H59 1.086675
C32 H58 1.090678

Solvation input

CPCM Dielectric -0.05638780Eh

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 -1459.12530157 Eh
Nuclear Repulsion 3338.51697620 Eh
Electronic Energy -4797.64227777 Eh
One Electron Energy -8628.14568860 Eh
Two Electron Energy 3830.50341083 Eh
Potential Energy -2911.96111058 Eh
Kinetic Energy 1452.83580902 Eh
Virial Ratio 2.00432911
Dispersion correction -0.036101952 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.62317 -29.20444 -0.58127
y 2.11344 1.44858 3.56202
z 18.75132 -16.54092 2.21040
μ [Debye] 10.75746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12530157 Eh
Final Single Point Energy -1459.16140352
CPCM Dielectric -0.0563878 Eh
Nuclear Repulsion 3338.5169762 Eh
Dispersion correction -0.036101952 Eh

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