GENERAL INFO

Title: Spiromesifen_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346944
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 1.341557
O1 C5 1.435055
O2 C16 1.364359
O2 C10 1.351103
O3 C12 1.206258
O4 C16 1.198693
C5 C6 1.546527
C5 C10 1.492076
C5 C7 1.541903
C6 C8 1.528232
C6 H28 1.089757
C6 H29 1.090790
C7 H30 1.089876
C7 H31 1.092087
C7 C9 1.524117
C8 H33 1.089709
C8 H32 1.092566
C8 C9 1.524360
C9 H35 1.089853
C9 H34 1.092798
C10 C11 1.331104
C11 C12 1.465438
C11 C13 1.468376
C13 C18 1.398939
C13 C17 1.400816
C14 C21 1.527964
C14 C19 1.527567
C14 C20 1.526307
C14 C15 1.548336
C15 C16 1.493521
C15 H37 1.092213
C15 H36 1.090791
C17 C22 1.389464
C17 C25 1.499978
C18 C26 1.500883
C18 C23 1.391689
C19 H39 1.091337
C19 H38 1.091452
C19 H40 1.091735
C20 H42 1.091625
C20 H41 1.091700
C20 H43 1.091101
C21 H46 1.091815
C21 H44 1.091403
C21 H45 1.091803
C22 H47 1.084780
C22 C24 1.391933
C23 H48 1.084267
C23 C24 1.389405
C24 C27 1.499280
C25 H49 1.088512
C25 H50 1.088041
C25 H51 1.091112
C26 H54 1.089086
C26 H52 1.091111
C26 H53 1.091296
C27 H55 1.091380
C27 H56 1.089157
C27 H57 1.090727

Solvation input

CPCM Dielectric -0.03995776Eh

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 -1195.58955412 Eh
Nuclear Repulsion 2716.98242853 Eh
Electronic Energy -3912.57198265 Eh
One Electron Energy -7028.15192234 Eh
Two Electron Energy 3115.57993969 Eh
Potential Energy -2385.81076814 Eh
Kinetic Energy 1190.22121402 Eh
Virial Ratio 2.00451037
Dispersion correction -0.035496953 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.74700 -13.52881 0.21819
y 22.21475 -18.61209 3.60266
z -4.90107 3.67697 -1.22411
μ [Debye] 9.68729

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.58955412 Eh
Final Single Point Energy -1195.62505107
CPCM Dielectric -0.03995776 Eh
Nuclear Repulsion 2716.98242853 Eh
Dispersion correction -0.035496953 Eh

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