GENERAL INFO

Title: Spiromesifen_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346963
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 1.341370
O1 C5 1.434553
O2 C10 1.349103
O2 C16 1.362148
O3 C12 1.202818
O4 C16 1.197166
C5 C10 1.491410
C5 C7 1.542410
C5 C6 1.531278
C6 H29 1.090543
C6 H28 1.093470
C6 C8 1.522663
C7 H31 1.089859
C7 H30 1.089746
C7 C9 1.539167
C8 H32 1.090203
C8 C9 1.528110
C8 H33 1.092577
C9 H35 1.091390
C9 H34 1.089333
C10 C11 1.330616
C11 C12 1.470191
C11 C13 1.468299
C13 C18 1.399170
C13 C17 1.402844
C14 C15 1.549984
C14 C21 1.528713
C14 C20 1.527310
C14 C19 1.527326
C15 H36 1.091034
C15 C16 1.495029
C15 H37 1.092634
C17 C22 1.388424
C17 C25 1.500972
C18 C23 1.392342
C18 C26 1.500912
C19 H38 1.091032
C19 H40 1.091944
C19 H39 1.091885
C20 H42 1.092386
C20 H41 1.091779
C20 H43 1.091751
C21 H45 1.091960
C21 H46 1.091690
C21 H44 1.091833
C22 H47 1.084953
C22 C24 1.392060
C23 C24 1.388323
C23 H48 1.084463
C24 C27 1.499566
C25 H49 1.089450
C25 H50 1.090134
C25 H51 1.091718
C26 H54 1.090597
C26 H53 1.089512
C26 H52 1.091881
C27 H55 1.091461
C27 H56 1.089590
C27 H57 1.091519

Solvation input

CPCM Dielectric -0.03361155Eh

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 -1195.60214335 Eh
Nuclear Repulsion 2684.23838004 Eh
Electronic Energy -3879.84052339 Eh
One Electron Energy -6962.32857583 Eh
Two Electron Energy 3082.48805244 Eh
Potential Energy -2385.81583143 Eh
Kinetic Energy 1190.21368808 Eh
Virial Ratio 2.00452730
Dispersion correction -0.034217994 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.43638 -3.67691 0.75947
y 27.29205 -23.98809 3.30396
z -3.85656 2.58284 -1.27373
μ [Debye] 9.20514

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.60214335 Eh
Final Single Point Energy -1195.63636134
CPCM Dielectric -0.03361155 Eh
Nuclear Repulsion 2684.23838004 Eh
Dispersion correction -0.034217994 Eh

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