GENERAL INFO

Title: coumoxystrobin_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422949
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 1.349027
O1 C14 1.355472
O2 C18 1.341452
O2 C21 1.413803
O3 C14 1.209389
O4 C29 1.329889
O4 C31 1.423625
O5 C30 1.322685
O5 C32 1.422535
O6 C29 1.213304
C7 H34 1.091796
C7 H33 1.090230
C7 C8 1.504306
C7 C9 1.532213
C8 C14 1.454076
C8 C10 1.360260
C9 H36 1.094506
C9 H35 1.095045
C9 C12 1.523460
C10 C15 1.493915
C10 C11 1.445601
C11 C16 1.403547
C11 C13 1.389470
C12 C20 1.521231
C12 H38 1.093734
C12 H37 1.094502
C13 C17 1.388065
C15 H39 1.085616
C15 H40 1.091244
C15 H41 1.092187
C16 H42 1.081502
C16 C19 1.373175
C17 C18 1.385166
C17 H43 1.081425
C18 C19 1.402785
C19 H44 1.082458
C20 H45 1.091974
C20 H47 1.092214
C20 H46 1.091095
C21 H49 1.095526
C21 C22 1.511247
C21 H48 1.091498
C22 C24 1.393252
C22 C23 1.401118
C23 C26 1.481050
C23 C25 1.396452
C24 H50 1.084186
C24 C27 1.384529
C25 H51 1.083009
C25 C28 1.384587
C26 C29 1.463892
C26 C30 1.346178
C27 C28 1.386800
C27 H52 1.082336
C28 H53 1.082343
C30 H54 1.087517
C31 H57 1.087041
C31 H55 1.090460
C31 H56 1.090496
C32 H58 1.091957
C32 H59 1.087808
C32 H60 1.091615

Solvation input

CPCM Dielectric -0.04536428Eh

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 -1459.13404606 Eh
Nuclear Repulsion 3405.05192741 Eh
Electronic Energy -4864.18597347 Eh
One Electron Energy -8761.19216342 Eh
Two Electron Energy 3897.00618995 Eh
Potential Energy -2911.98450715 Eh
Kinetic Energy 1452.85046110 Eh
Virial Ratio 2.00432500
Dispersion correction -0.037758435 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.90779 -23.14920 -0.24140
y -17.58693 17.02145 -0.56548
z 3.13601 -1.40418 1.73184
μ [Debye] 4.67117

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.13404606 Eh
Final Single Point Energy -1459.17180449
CPCM Dielectric -0.04536428 Eh
Nuclear Repulsion 3405.05192741 Eh
Dispersion correction -0.037758435 Eh

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