GENERAL INFO

Title: Spiromesifen_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346974
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 1.342218
O1 C5 1.431351
O2 C16 1.367036
O2 C10 1.344203
O3 C12 1.203407
O4 C16 1.195247
C5 C6 1.548274
C5 C10 1.492618
C5 C7 1.538795
C6 C8 1.530668
C6 H28 1.090967
C6 H29 1.091034
C7 H30 1.090392
C7 H31 1.092625
C7 C9 1.524294
C8 H32 1.093047
C8 H33 1.090250
C8 C9 1.524744
C9 H35 1.090360
C9 H34 1.093342
C10 C11 1.333705
C11 C12 1.469169
C11 C13 1.468885
C13 C17 1.400238
C13 C18 1.400980
C14 C15 1.548800
C14 C19 1.527486
C14 C20 1.528522
C14 C21 1.528028
C15 H37 1.091196
C15 H36 1.092685
C15 C16 1.495521
C17 C22 1.390639
C17 C25 1.500336
C18 C23 1.390553
C18 C26 1.501332
C19 H38 1.091911
C19 H39 1.091991
C19 H40 1.090589
C20 H42 1.092256
C20 H43 1.092150
C20 H41 1.091871
C21 H44 1.092675
C21 H45 1.091829
C21 H46 1.092220
C22 H47 1.084654
C22 C24 1.389688
C23 C24 1.390482
C23 H48 1.084871
C24 C27 1.499546
C25 H50 1.089565
C25 H51 1.090177
C25 H49 1.091666
C26 H53 1.089675
C26 H52 1.092201
C26 H54 1.090724
C27 H57 1.090458
C27 H56 1.092384
C27 H55 1.089785

Solvation input

CPCM Dielectric -0.03392700Eh

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 -1195.60214985 Eh
Nuclear Repulsion 2681.83192815 Eh
Electronic Energy -3877.43407799 Eh
One Electron Energy -6957.71622944 Eh
Two Electron Energy 3080.28215144 Eh
Potential Energy -2385.80084124 Eh
Kinetic Energy 1190.19869140 Eh
Virial Ratio 2.00453996
Dispersion correction -0.033767478 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.45102 -5.14893 0.30209
y 27.79165 -24.35241 3.43925
z -2.55434 1.17089 -1.38345
μ [Debye] 9.45385

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.60214985 Eh
Final Single Point Energy -1195.63591732
CPCM Dielectric -0.033927 Eh
Nuclear Repulsion 2681.83192815 Eh
Dispersion correction -0.033767478 Eh

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