GENERAL INFO

Title: Spiromesifen_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346939
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 1.341116
O1 C5 1.436696
O2 C16 1.364528
O2 C10 1.351281
O3 C12 1.206389
O4 C16 1.199070
C5 C6 1.533314
C5 C10 1.491046
C5 C7 1.547263
C6 C8 1.523181
C6 H28 1.092927
C6 H29 1.090052
C7 H30 1.089714
C7 H31 1.089295
C7 C9 1.534208
C8 H32 1.089718
C8 C9 1.525751
C8 H33 1.092675
C9 H35 1.091485
C9 H34 1.089343
C10 C11 1.331027
C11 C12 1.464982
C11 C13 1.468607
C13 C17 1.400269
C13 C18 1.399187
C14 C21 1.528324
C14 C19 1.527563
C14 C20 1.526413
C14 C15 1.549156
C15 C16 1.493127
C15 H37 1.091982
C15 H36 1.091171
C17 C25 1.500140
C17 C22 1.390102
C18 C26 1.500867
C18 C23 1.391141
C19 H39 1.091730
C19 H38 1.091526
C19 H40 1.091685
C20 H43 1.091708
C20 H42 1.091851
C20 H41 1.090769
C21 H46 1.091831
C21 H44 1.091455
C21 H45 1.091944
C22 H47 1.084769
C22 C24 1.391635
C23 H48 1.084268
C23 C24 1.389815
C24 C27 1.499244
C25 H51 1.088952
C25 H49 1.088621
C25 H50 1.091871
C26 H52 1.089045
C26 H54 1.091236
C26 H53 1.091302
C27 H55 1.089184
C27 H56 1.090261
C27 H57 1.091682

Solvation input

CPCM Dielectric -0.04026042Eh

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 -1195.59009251 Eh
Nuclear Repulsion 2716.44162018 Eh
Electronic Energy -3912.03171269 Eh
One Electron Energy -7027.09512214 Eh
Two Electron Energy 3115.06340945 Eh
Potential Energy -2385.80793131 Eh
Kinetic Energy 1190.21783879 Eh
Virial Ratio 2.00451367
Dispersion correction -0.035535280 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.90467 -13.58628 0.31839
y 21.41604 -17.84430 3.57174
z -4.63103 3.42886 -1.20217
μ [Debye] 9.61320

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.59009251 Eh
Final Single Point Energy -1195.62562779
CPCM Dielectric -0.04026042 Eh
Nuclear Repulsion 2716.44162018 Eh
Dispersion correction -0.035535280 Eh

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