GENERAL INFO

Title: Spiromesifen_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346969
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 1.431480
O1 C12 1.341752
O2 C10 1.348668
O2 C16 1.363133
O3 C12 1.202987
O4 C16 1.196735
C5 C10 1.492767
C5 C6 1.540546
C5 C7 1.548789
C6 H28 1.092439
C6 H29 1.090310
C6 C8 1.525101
C7 H30 1.091438
C7 C9 1.527260
C7 H31 1.090580
C8 H32 1.090328
C8 C9 1.523899
C8 H33 1.093279
C9 H35 1.093110
C9 H34 1.090348
C10 C11 1.331447
C11 C12 1.470047
C11 C13 1.469065
C13 C18 1.399454
C13 C17 1.401853
C14 C19 1.529183
C14 C15 1.550779
C14 C21 1.527001
C14 C20 1.527792
C15 H37 1.090887
C15 C16 1.496055
C15 H36 1.093146
C17 C22 1.389424
C17 C25 1.501170
C18 C23 1.391537
C18 C26 1.500277
C19 H40 1.092404
C19 H38 1.091813
C19 H39 1.092101
C20 H41 1.093028
C20 H42 1.091846
C20 H43 1.092091
C21 H44 1.092152
C21 H46 1.092272
C21 H45 1.090383
C22 C24 1.391496
C22 H47 1.084907
C23 C24 1.389297
C23 H48 1.084443
C24 C27 1.499434
C25 H49 1.089518
C25 H50 1.091712
C25 H51 1.091334
C26 H53 1.090437
C26 H54 1.089479
C26 H52 1.091539
C27 H57 1.091802
C27 H55 1.091326
C27 H56 1.089474

Solvation input

CPCM Dielectric -0.03294444Eh

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 -1195.60105363 Eh
Nuclear Repulsion 2689.32213197 Eh
Electronic Energy -3884.92318560 Eh
One Electron Energy -6972.44271290 Eh
Two Electron Energy 3087.51952730 Eh
Potential Energy -2385.79558483 Eh
Kinetic Energy 1190.19453120 Eh
Virial Ratio 2.00454255
Dispersion correction -0.034449488 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.04092 -4.39952 0.64141
y 27.88878 -24.49744 3.39134
z 4.20906 -2.92981 1.27925
μ [Debye] 9.35612

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.60105363 Eh
Final Single Point Energy -1195.63550312
CPCM Dielectric -0.03294444 Eh
Nuclear Repulsion 2689.32213197 Eh
Dispersion correction -0.034449488 Eh

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