GENERAL INFO

Title: Spiromesifen_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346967
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 1.432153
O1 C12 1.341530
O2 C16 1.364215
O2 C10 1.351224
O3 C12 1.202852
O4 C16 1.196525
C5 C7 1.547258
C5 C10 1.493833
C5 C6 1.543159
C6 H29 1.090254
C6 H28 1.092477
C6 C8 1.525013
C7 C9 1.527718
C7 H31 1.090195
C7 H30 1.091496
C8 H32 1.090326
C8 C9 1.524318
C8 H33 1.093171
C9 H34 1.090251
C9 H35 1.093118
C10 C11 1.330765
C11 C12 1.468751
C11 C13 1.469199
C13 C17 1.398838
C13 C18 1.400615
C14 C21 1.528389
C14 C20 1.527793
C14 C19 1.526964
C14 C15 1.549085
C15 H37 1.091438
C15 C16 1.496291
C15 H36 1.092484
C17 C25 1.501043
C17 C22 1.391734
C18 C26 1.499954
C18 C23 1.389691
C19 H40 1.092005
C19 H39 1.092039
C19 H38 1.090935
C20 H42 1.090981
C20 H41 1.091747
C20 H43 1.092025
C21 H46 1.091777
C21 H45 1.092136
C21 H44 1.092146
C22 C24 1.389140
C22 H47 1.084473
C23 C24 1.391872
C23 H48 1.084881
C24 C27 1.499550
C25 H49 1.089438
C25 H50 1.091438
C25 H51 1.091575
C26 H52 1.089314
C26 H53 1.091737
C26 H54 1.089034
C27 H56 1.090757
C27 H55 1.092126
C27 H57 1.089633

Solvation input

CPCM Dielectric -0.03184954Eh

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 -1195.60159270 Eh
Nuclear Repulsion 2716.52069237 Eh
Electronic Energy -3912.12228507 Eh
One Electron Energy -7027.12776809 Eh
Two Electron Energy 3115.00548302 Eh
Potential Energy -2385.80248758 Eh
Kinetic Energy 1190.20089488 Eh
Virial Ratio 2.00453764
Dispersion correction -0.035517729 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.90006 -13.63254 0.26752
y 21.76439 -18.51666 3.24773
z 6.52848 -5.15714 1.37134
μ [Debye] 8.98657

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.6015927 Eh
Final Single Point Energy -1195.63711043
CPCM Dielectric -0.03184954 Eh
Nuclear Repulsion 2716.52069237 Eh
Dispersion correction -0.035517729 Eh

Report data Creative Commons License
This HTML file Creative Commons License