GENERAL INFO

Title: Spiromesifen_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346941
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 1.341103
O1 C5 1.436852
O2 C16 1.365070
O2 C10 1.351439
O3 C12 1.206155
O4 C16 1.198950
C5 C6 1.533239
C5 C10 1.491660
C5 C7 1.548150
C6 C8 1.524679
C6 H28 1.093322
C6 H29 1.090349
C7 H30 1.090795
C7 H31 1.090475
C7 C9 1.535592
C8 H32 1.090123
C8 C9 1.525417
C8 H33 1.093222
C9 H35 1.092281
C9 H34 1.089745
C10 C11 1.331068
C11 C12 1.466051
C11 C13 1.469002
C13 C18 1.399109
C13 C17 1.400962
C14 C21 1.528060
C14 C19 1.527592
C14 C20 1.526578
C14 C15 1.549166
C15 C16 1.493374
C15 H37 1.092019
C15 H36 1.091060
C17 C22 1.389801
C17 C25 1.500173
C18 C26 1.500917
C18 C23 1.391661
C19 H39 1.091396
C19 H38 1.091287
C19 H40 1.091603
C20 H43 1.091763
C20 H42 1.091846
C20 H41 1.090852
C21 H46 1.091813
C21 H44 1.091436
C21 H45 1.091907
C22 H47 1.084763
C22 C24 1.391794
C23 H48 1.084272
C23 C24 1.389502
C24 C27 1.499333
C25 H51 1.089694
C25 H49 1.089850
C25 H50 1.092652
C26 H54 1.089016
C26 H53 1.091314
C26 H52 1.091035
C27 H57 1.091749
C27 H55 1.089272
C27 H56 1.090423

Solvation input

CPCM Dielectric -0.04003963Eh

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 -1195.59020085 Eh
Nuclear Repulsion 2714.02627842 Eh
Electronic Energy -3909.61647926 Eh
One Electron Energy -7022.26008986 Eh
Two Electron Energy 3112.64361060 Eh
Potential Energy -2385.78589301 Eh
Kinetic Energy 1190.19569216 Eh
Virial Ratio 2.00453246
Dispersion correction -0.035410106 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.81143 -13.50156 0.30987
y 21.45544 -17.90092 3.55452
z -4.67585 3.43874 -1.23711
μ [Debye] 9.59880

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.59020085 Eh
Final Single Point Energy -1195.62561095
CPCM Dielectric -0.04003963 Eh
Nuclear Repulsion 2714.02627842 Eh
Dispersion correction -0.035410106 Eh

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