GENERAL INFO

Title: coumoxystrobin_CONF352_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422960
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 1.354007
O1 C13 1.350563
O2 C18 1.342313
O2 C21 1.413923
O3 C14 1.208810
O4 C31 1.424490
O4 C29 1.328926
O5 C30 1.322371
O5 C32 1.423590
O6 C29 1.213508
C7 H33 1.090044
C7 C9 1.533663
C7 C8 1.502429
C7 H34 1.091530
C8 C14 1.456469
C8 C10 1.359417
C9 H36 1.094217
C9 H35 1.093806
C9 C12 1.522769
C10 C15 1.493855
C10 C11 1.447558
C11 C16 1.397992
C11 C13 1.393966
C12 H38 1.094459
C12 H37 1.093932
C12 C20 1.521241
C13 C17 1.382009
C15 H40 1.091399
C15 H41 1.091972
C15 H39 1.084713
C16 C19 1.378739
C16 H42 1.081331
C17 H43 1.083065
C17 C18 1.389426
C18 C19 1.399159
C19 H44 1.080361
C20 H46 1.091206
C20 H45 1.091891
C20 H47 1.091894
C21 H49 1.091302
C21 H48 1.095101
C21 C22 1.511266
C22 C24 1.394558
C22 C23 1.400540
C23 C25 1.397314
C23 C26 1.481966
C24 H50 1.084252
C24 C27 1.383927
C25 C28 1.383569
C25 H51 1.083207
C26 C30 1.343972
C26 C29 1.468133
C27 H52 1.082375
C27 C28 1.387571
C28 H53 1.082460
C30 H54 1.087447
C31 H57 1.087073
C31 H55 1.091378
C31 H56 1.090255
C32 H59 1.087113
C32 H58 1.091543
C32 H60 1.091296

Solvation input

CPCM Dielectric -0.04659979Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.13324282 Eh
Nuclear Repulsion 3349.39526799 Eh
Electronic Energy -4808.52851081 Eh
One Electron Energy -8650.41829813 Eh
Two Electron Energy 3841.88978732 Eh
Potential Energy -2911.98239389 Eh
Kinetic Energy 1452.84915107 Eh
Virial Ratio 2.00432536
Dispersion correction -0.036464256 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.31717 -27.16774 -1.85057
y 12.86420 -9.53353 3.33067
z 5.62044 -6.48154 -0.86110
μ [Debye] 9.92911

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13324282 Eh
Final Single Point Energy -1459.16970708
CPCM Dielectric -0.04659979 Eh
Nuclear Repulsion 3349.39526799 Eh
Dispersion correction -0.036464256 Eh

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