GENERAL INFO

Title: Spiromesifen_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346949
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C23H30O4
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 C12 1.341647
O1 C5 1.436905
O2 C10 1.345554
O2 C16 1.362446
O3 C12 1.206630
O4 C16 1.198789
C5 C10 1.490074
C5 C7 1.530288
C5 C6 1.545030
C6 H29 1.089373
C6 H28 1.089949
C6 C8 1.536570
C7 C9 1.522606
C7 H30 1.090036
C7 H31 1.093013
C8 C9 1.526882
C8 H33 1.089147
C8 H32 1.091303
C9 H35 1.089658
C9 H34 1.092366
C10 C11 1.332827
C11 C12 1.465939
C11 C13 1.468584
C13 C18 1.399019
C13 C17 1.402747
C14 C19 1.527029
C14 C15 1.549957
C14 C20 1.528241
C14 C21 1.527562
C15 H36 1.091061
C15 C16 1.493180
C15 H37 1.092239
C17 C22 1.388148
C17 C25 1.500527
C18 C23 1.392674
C18 C26 1.500672
C19 H39 1.091649
C19 H38 1.091521
C19 H40 1.092153
C20 H41 1.091694
C20 H42 1.091323
C20 H43 1.091544
C21 H44 1.091459
C21 H46 1.091789
C21 H45 1.091968
C22 H47 1.084584
C22 C24 1.392158
C23 H48 1.084290
C23 C24 1.388186
C24 C27 1.498979
C25 H50 1.088672
C25 H51 1.089335
C25 H49 1.090817
C26 H54 1.089031
C26 H53 1.091534
C26 H52 1.090000
C27 H57 1.091365
C27 H55 1.089242
C27 H56 1.090694

Solvation input

CPCM Dielectric -0.04222103Eh

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 -1195.59047795 Eh
Nuclear Repulsion 2686.34673980 Eh
Electronic Energy -3881.93721775 Eh
One Electron Energy -6966.61967873 Eh
Two Electron Energy 3084.68246098 Eh
Potential Energy -2385.81576264 Eh
Kinetic Energy 1190.22528469 Eh
Virial Ratio 2.00450771
Dispersion correction -0.034180312 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.34896 -3.78554 0.56342
y 27.51040 -23.87812 3.63228
z -3.34564 1.91154 -1.43410
μ [Debye] 10.02885

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.59047795 Eh
Final Single Point Energy -1195.62465826
CPCM Dielectric -0.04222103 Eh
Nuclear Repulsion 2686.3467398 Eh
Dispersion correction -0.034180312 Eh

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