GENERAL INFO

Title: Spiromesifen_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346965
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 1.343206
O1 C5 1.430195
O2 C16 1.371243
O2 C10 1.344699
O3 C12 1.203205
O4 C16 1.193577
C5 C10 1.491958
C5 C7 1.547109
C5 C6 1.543193
C6 C8 1.525160
C6 H28 1.092683
C6 H29 1.090156
C7 H31 1.090473
C7 H30 1.091459
C7 C9 1.528179
C8 H33 1.093222
C8 H32 1.090303
C8 C9 1.524538
C9 H34 1.090247
C9 H35 1.093188
C10 C11 1.332961
C11 C12 1.468790
C11 C13 1.468487
C13 C18 1.399216
C13 C17 1.403166
C14 C15 1.534584
C14 C20 1.529141
C14 C21 1.529702
C14 C19 1.530938
C15 H36 1.098042
C15 H37 1.094406
C15 C16 1.496379
C17 C22 1.388251
C17 C25 1.500608
C18 C26 1.501549
C18 C23 1.393096
C19 H38 1.091767
C19 H40 1.092586
C19 H39 1.092570
C20 H42 1.092217
C20 H43 1.092888
C20 H41 1.090429
C21 H44 1.092841
C21 H46 1.088726
C21 H45 1.092191
C22 H47 1.085035
C22 C24 1.392217
C23 H48 1.084575
C23 C24 1.388215
C24 C27 1.499589
C25 H51 1.089617
C25 H49 1.090707
C25 H50 1.091578
C26 H53 1.089619
C26 H52 1.092165
C26 H54 1.090722
C27 H55 1.091903
C27 H56 1.089632
C27 H57 1.091190

Solvation input

CPCM Dielectric -0.03276973Eh

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 -1195.60186644 Eh
Nuclear Repulsion 2677.92682502 Eh
Electronic Energy -3873.52869146 Eh
One Electron Energy -6950.00527841 Eh
Two Electron Energy 3076.47658695 Eh
Potential Energy -2385.79209168 Eh
Kinetic Energy 1190.19022525 Eh
Virial Ratio 2.00454687
Dispersion correction -0.032836379 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.85710 -11.62098 0.23612
y 26.11488 -22.89231 3.22257
z -3.41236 1.85839 -1.55397
μ [Debye] 9.11352

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.60186644 Eh
Final Single Point Energy -1195.63470282
CPCM Dielectric -0.03276973 Eh
Nuclear Repulsion 2677.92682502 Eh
Dispersion correction -0.032836379 Eh

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