GENERAL INFO

Title: coumoxystrobin_CONF137_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422828
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 1.356288
O1 C13 1.354298
O2 C21 1.414063
O2 C18 1.343643
O3 C14 1.213005
O4 C29 1.328053
O4 C31 1.426741
O5 C32 1.427486
O5 C30 1.322999
O6 C29 1.216584
C7 H33 1.090479
C7 H34 1.090953
C7 C8 1.501741
C7 C9 1.530279
C8 C14 1.450430
C8 C10 1.360378
C9 H36 1.093731
C9 C12 1.524862
C9 H35 1.094406
C10 C15 1.493008
C10 C11 1.445085
C11 C16 1.402618
C11 C13 1.389661
C12 H37 1.094284
C12 C20 1.521960
C12 H38 1.092883
C13 C17 1.387524
C15 H40 1.085087
C15 H39 1.090861
C15 H41 1.091902
C16 H42 1.081029
C16 C19 1.373000
C17 H43 1.081475
C17 C18 1.386442
C18 C19 1.401761
C19 H44 1.081995
C20 H47 1.091851
C20 H46 1.090637
C20 H45 1.090604
C21 H48 1.094765
C21 H49 1.090928
C21 C22 1.511777
C22 C23 1.400227
C22 C24 1.395119
C23 C25 1.397805
C23 C26 1.482503
C24 H50 1.083937
C24 C27 1.383262
C25 H51 1.083106
C25 C28 1.383344
C26 C29 1.465880
C26 C30 1.344779
C27 C28 1.387881
C27 H52 1.081899
C28 H53 1.081901
C30 H54 1.087430
C31 H57 1.090290
C31 H56 1.086102
C31 H55 1.089324
C32 H59 1.090722
C32 H60 1.086249
C32 H58 1.090267

Solvation input

CPCM Dielectric -0.05615542Eh

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 -1459.12322293 Eh
Nuclear Repulsion 3347.53638924 Eh
Electronic Energy -4806.65961218 Eh
One Electron Energy -8647.01726365 Eh
Two Electron Energy 3840.35765147 Eh
Potential Energy -2911.96236861 Eh
Kinetic Energy 1452.83914568 Eh
Virial Ratio 2.00432538
Dispersion correction -0.036271671 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.50703 -29.20486 -1.69784
y -0.48467 -1.96827 -2.45294
z 11.82827 -11.49515 0.33312
μ [Debye] 7.62985

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.12322293 Eh
Final Single Point Energy -1459.1594946
CPCM Dielectric -0.05615542 Eh
Nuclear Repulsion 3347.53638924 Eh
Dispersion correction -0.036271671 Eh

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