GENERAL INFO

Title: Spiromesifen_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346975
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 C5 1.429437
O1 C12 1.342950
O2 C16 1.367389
O2 C10 1.344550
O3 C12 1.203025
O4 C16 1.195132
C5 C7 1.549223
C5 C10 1.492336
C5 C6 1.538091
C6 H29 1.090572
C6 H28 1.092667
C6 C8 1.524266
C7 C9 1.531281
C7 H31 1.091077
C7 H30 1.091091
C8 H32 1.090408
C8 C9 1.525017
C8 H33 1.093424
C9 H35 1.093176
C9 H34 1.090248
C10 C11 1.333425
C11 C12 1.469749
C11 C13 1.468606
C13 C18 1.398445
C13 C17 1.402533
C14 C21 1.527623
C14 C15 1.548625
C14 C20 1.528520
C14 C19 1.528158
C15 H37 1.092633
C15 H36 1.091271
C15 C16 1.495521
C17 C22 1.388122
C17 C25 1.500175
C18 C23 1.392973
C18 C26 1.501292
C19 H40 1.092686
C19 H38 1.091816
C19 H39 1.092258
C20 H41 1.092307
C20 H43 1.092212
C20 H42 1.091875
C21 H44 1.091819
C21 H45 1.092004
C21 H46 1.090648
C22 H47 1.084988
C22 C24 1.392255
C23 C24 1.388195
C23 H48 1.084604
C24 C27 1.499642
C25 H50 1.089522
C25 H51 1.091545
C25 H49 1.090483
C26 H52 1.089618
C26 H53 1.092116
C26 H54 1.090810
C27 H56 1.089616
C27 H55 1.092017
C27 H57 1.091095

Solvation input

CPCM Dielectric -0.03361600Eh

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 -1195.60203068 Eh
Nuclear Repulsion 2684.29449598 Eh
Electronic Energy -3879.89652666 Eh
One Electron Energy -6962.63711777 Eh
Two Electron Energy 3082.74059111 Eh
Potential Energy -2385.80280540 Eh
Kinetic Energy 1190.20077472 Eh
Virial Ratio 2.00453810
Dispersion correction -0.033836324 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.40469 -5.09571 0.30899
y 28.04812 -24.48359 3.56453
z 0.48720 0.59699 1.08419
μ [Debye] 9.50267

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.60203068 Eh
Final Single Point Energy -1195.63586701
CPCM Dielectric -0.033616 Eh
Nuclear Repulsion 2684.29449598 Eh
Dispersion correction -0.033836324 Eh

Report data Creative Commons License
This HTML file Creative Commons License