GENERAL INFO

Title: Spiromesifen_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346951
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 1.342436
O1 C5 1.433559
O2 C10 1.348469
O2 C16 1.361912
O3 C12 1.206139
O4 C16 1.198885
C5 C10 1.491607
C5 C7 1.540207
C5 C6 1.548644
C6 H29 1.091044
C6 C8 1.527460
C6 H28 1.090452
C7 H31 1.092147
C7 H30 1.089922
C7 C9 1.524885
C8 H32 1.092780
C8 H33 1.089902
C8 C9 1.523734
C9 H35 1.089876
C9 H34 1.092994
C10 C11 1.331960
C11 C12 1.467170
C11 C13 1.468883
C13 C17 1.399441
C13 C18 1.401730
C14 C15 1.550652
C14 C20 1.528987
C14 C21 1.526801
C14 C19 1.527416
C15 H36 1.090523
C15 C16 1.494534
C15 H37 1.092935
C17 C22 1.391643
C17 C25 1.500260
C18 C23 1.389501
C18 C26 1.500939
C19 H40 1.093217
C19 H38 1.091533
C19 H39 1.091892
C20 H41 1.092064
C20 H42 1.091509
C20 H43 1.091812
C21 H45 1.091830
C21 H46 1.091913
C21 H44 1.090228
C22 H47 1.084326
C22 C24 1.389529
C23 C24 1.391604
C23 H48 1.084674
C24 C27 1.499315
C25 H51 1.090229
C25 H50 1.089064
C25 H49 1.091273
C26 H52 1.089136
C26 H54 1.091290
C26 H53 1.091034
C27 H56 1.090735
C27 H55 1.091480
C27 H57 1.089114

Solvation input

CPCM Dielectric -0.04101404Eh

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 -1195.58909757 Eh
Nuclear Repulsion 2691.64839730 Eh
Electronic Energy -3887.23749487 Eh
One Electron Energy -6977.10781446 Eh
Two Electron Energy 3089.87031958 Eh
Potential Energy -2385.78943095 Eh
Kinetic Energy 1190.20033338 Eh
Virial Ratio 2.00452761
Dispersion correction -0.034561060 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.37259 -3.80803 0.56456
y 27.95936 -24.33763 3.62173
z -4.20483 2.79958 -1.40525
μ [Debye] 9.97809

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.58909757 Eh
Final Single Point Energy -1195.62365863
CPCM Dielectric -0.04101404 Eh
Nuclear Repulsion 2691.6483973 Eh
Dispersion correction -0.034561060 Eh

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