GENERAL INFO

Title: coumoxystrobin_CONF95_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422871
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 1.356009
O1 C13 1.348783
O2 C21 1.413782
O2 C18 1.341139
O3 C14 1.209662
O4 C29 1.329738
O4 C31 1.424462
O5 C32 1.422825
O5 C30 1.323037
O6 C29 1.213481
C7 H34 1.090008
C7 H33 1.091768
C7 C8 1.505640
C7 C9 1.533972
C8 C10 1.360790
C8 C14 1.454204
C9 H36 1.093630
C9 C12 1.526146
C9 H35 1.094607
C10 C15 1.494675
C10 C11 1.445662
C11 C13 1.389606
C11 C16 1.403238
C12 H37 1.094335
C12 H38 1.093454
C12 C20 1.521839
C13 C17 1.388575
C15 H40 1.091793
C15 H39 1.085425
C15 H41 1.091448
C16 H42 1.081453
C16 C19 1.373177
C17 H43 1.081558
C17 C18 1.385570
C18 C19 1.402562
C19 H44 1.082526
C20 H46 1.089986
C20 H45 1.091211
C20 H47 1.092100
C21 H48 1.091437
C21 C22 1.510084
C21 H49 1.095305
C22 C24 1.392989
C22 C23 1.400671
C23 C26 1.481465
C23 C25 1.395898
C24 C27 1.384924
C24 H50 1.084230
C25 H51 1.083094
C25 C28 1.384820
C26 C30 1.345438
C26 C29 1.463772
C27 H52 1.082355
C27 C28 1.386831
C28 H53 1.082360
C30 H54 1.087385
C31 H56 1.090503
C31 H57 1.087016
C31 H55 1.090602
C32 H58 1.087312
C32 H59 1.091493
C32 H60 1.091854

Solvation input

CPCM Dielectric -0.04479586Eh

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 -1459.13368822 Eh
Nuclear Repulsion 3352.63575691 Eh
Electronic Energy -4811.76944512 Eh
One Electron Energy -8656.65855770 Eh
Two Electron Energy 3844.88911258 Eh
Potential Energy -2911.97814554 Eh
Kinetic Energy 1452.84445733 Eh
Virial Ratio 2.00432891
Dispersion correction -0.036522152 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.81494 -29.24802 -0.43308
y -4.17635 3.16776 -1.00859
z 3.12038 -1.54284 1.57753
μ [Debye] 4.88490

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13368822 Eh
Final Single Point Energy -1459.17021037
CPCM Dielectric -0.04479586 Eh
Nuclear Repulsion 3352.63575691 Eh
Dispersion correction -0.036522152 Eh

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