GENERAL INFO

Title: Spiromesifen_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346961
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 1.341501
O1 C5 1.431327
O2 C16 1.363423
O2 C10 1.350769
O3 C12 1.202701
O4 C16 1.197112
C5 C6 1.540521
C5 C10 1.493279
C5 C7 1.548996
C6 H28 1.092237
C6 C8 1.525048
C6 H29 1.090210
C7 H30 1.091438
C7 H31 1.090553
C7 C9 1.527739
C8 H32 1.090301
C8 C9 1.524015
C8 H33 1.093362
C9 H34 1.090268
C9 H35 1.093299
C10 C11 1.330750
C11 C12 1.470082
C11 C13 1.469350
C13 C17 1.400301
C13 C18 1.399160
C14 C21 1.527564
C14 C19 1.526612
C14 C20 1.528566
C14 C15 1.548035
C15 C16 1.497499
C15 H37 1.093027
C15 H36 1.091128
C17 C22 1.390060
C17 C25 1.500148
C18 C26 1.500596
C18 C23 1.391068
C19 H40 1.091283
C19 H38 1.092009
C19 H39 1.092295
C20 H43 1.092271
C20 H42 1.091911
C20 H41 1.092328
C21 H44 1.090628
C21 H45 1.091871
C21 H46 1.092127
C22 H47 1.084772
C22 C24 1.391462
C23 C24 1.389818
C23 H48 1.084662
C24 C27 1.499723
C25 H51 1.089421
C25 H49 1.090321
C25 H50 1.091627
C26 H52 1.089497
C26 H54 1.091424
C26 H53 1.091770
C27 H56 1.089903
C27 H55 1.092446
C27 H57 1.090265

Solvation input

CPCM Dielectric -0.03191772Eh

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 -1195.60179026 Eh
Nuclear Repulsion 2711.42064385 Eh
Electronic Energy -3907.02243411 Eh
One Electron Energy -7016.92024772 Eh
Two Electron Energy 3109.89781361 Eh
Potential Energy -2385.80081497 Eh
Kinetic Energy 1190.19902471 Eh
Virial Ratio 2.00453938
Dispersion correction -0.035254078 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.58350 -13.38605 0.19745
y 22.27243 -18.99762 3.27481
z -5.34838 4.09256 -1.25582
μ [Debye] 8.92907

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.60179026 Eh
Final Single Point Energy -1195.63704434
CPCM Dielectric -0.03191772 Eh
Nuclear Repulsion 2711.42064385 Eh
Dispersion correction -0.035254078 Eh

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