GENERAL INFO

Title: Spiromesifen_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346942
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 1.341558
O1 C5 1.433510
O2 C16 1.363715
O2 C10 1.351163
O3 C12 1.206037
O4 C16 1.199137
C5 C10 1.492131
C5 C7 1.548230
C5 C6 1.540356
C6 C8 1.524864
C6 H28 1.091972
C6 H29 1.089837
C7 H31 1.090139
C7 H30 1.091096
C7 C9 1.527399
C8 H32 1.089837
C8 C9 1.523734
C8 H33 1.093031
C9 H34 1.089852
C9 H35 1.092869
C10 C11 1.331338
C11 C12 1.467138
C11 C13 1.469084
C13 C17 1.400408
C13 C18 1.399163
C14 C21 1.527242
C14 C19 1.526227
C14 C20 1.528093
C14 C15 1.547811
C15 H36 1.090695
C15 C16 1.495967
C15 H37 1.092839
C17 C22 1.390114
C17 C25 1.500271
C18 C26 1.500310
C18 C23 1.391156
C19 H40 1.091304
C19 H38 1.091731
C19 H39 1.092127
C20 H43 1.091877
C20 H42 1.091669
C20 H41 1.092013
C21 H44 1.090568
C21 H45 1.091664
C21 H46 1.091821
C22 H47 1.084595
C22 C24 1.391730
C23 C24 1.389911
C23 H48 1.084478
C24 C27 1.499451
C25 H51 1.089039
C25 H49 1.090088
C25 H50 1.091289
C26 H52 1.089118
C26 H54 1.091288
C26 H53 1.091428
C27 H56 1.089520
C27 H55 1.092066
C27 H57 1.089888

Solvation input

CPCM Dielectric -0.03971876Eh

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 -1195.58972994 Eh
Nuclear Repulsion 2712.93341334 Eh
Electronic Energy -3908.52314328 Eh
One Electron Energy -7020.00587730 Eh
Two Electron Energy 3111.48273403 Eh
Potential Energy -2385.79413197 Eh
Kinetic Energy 1190.20440202 Eh
Virial Ratio 2.00452471
Dispersion correction -0.035317028 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.59211 -13.41878 0.17333
y 22.30084 -18.78156 3.51928
z -5.32256 3.94933 -1.37323
μ [Debye] 9.61227

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.58972994 Eh
Final Single Point Energy -1195.62504697
CPCM Dielectric -0.03971876 Eh
Nuclear Repulsion 2712.93341334 Eh
Dispersion correction -0.035317028 Eh

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