GENERAL INFO

Title: Spiromesifen_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346972
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 1.430302
O1 C12 1.340936
O2 C16 1.364539
O2 C10 1.348969
O3 C12 1.203266
O4 C16 1.196143
C5 C7 1.543018
C5 C10 1.493787
C5 C6 1.546625
C6 H29 1.091716
C6 H28 1.090485
C6 C8 1.526399
C7 H31 1.092500
C7 C9 1.525176
C7 H30 1.090055
C8 H33 1.090340
C8 H32 1.093532
C8 C9 1.524157
C9 H35 1.090450
C9 H34 1.093298
C10 C11 1.332680
C11 C12 1.469492
C11 C13 1.469850
C13 C17 1.397957
C13 C18 1.401362
C14 C21 1.528956
C14 C20 1.527553
C14 C19 1.527245
C14 C15 1.550385
C15 H36 1.091025
C15 H37 1.093220
C15 C16 1.496575
C17 C25 1.500100
C17 C22 1.392024
C18 C23 1.389128
C18 C26 1.499955
C19 H39 1.092307
C19 H40 1.089854
C19 H38 1.092278
C20 H41 1.092011
C20 H43 1.092235
C20 H42 1.091857
C21 H46 1.092256
C21 H45 1.091952
C21 H44 1.091791
C22 H47 1.084446
C22 C24 1.388969
C23 H48 1.084788
C23 C24 1.392073
C24 C27 1.499563
C25 H51 1.089443
C25 H49 1.089857
C25 H50 1.092122
C26 H53 1.089192
C26 H54 1.091537
C26 H52 1.089667
C27 H56 1.089612
C27 H55 1.090646
C27 H57 1.092221

Solvation input

CPCM Dielectric -0.03303298Eh

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 -1195.60009586 Eh
Nuclear Repulsion 2716.92225883 Eh
Electronic Energy -3912.52235469 Eh
One Electron Energy -7027.88726173 Eh
Two Electron Energy 3115.36490704 Eh
Potential Energy -2385.80213006 Eh
Kinetic Energy 1190.20203420 Eh
Virial Ratio 2.00453542
Dispersion correction -0.035502996 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.43252 -11.34433 0.08819
y 22.84319 -19.39019 3.45299
z 7.08835 -6.16449 0.92386
μ [Debye] 9.08829

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.60009586 Eh
Final Single Point Energy -1195.63559886
CPCM Dielectric -0.03303298 Eh
Nuclear Repulsion 2716.92225883 Eh
Dispersion correction -0.035502996 Eh

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