GENERAL INFO

Title: Methoprene_CONF266_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349657
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C19H34O3
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 C14 1.404838
O1 C7 1.426883
O2 C20 1.441422
O2 C19 1.333377
O3 C19 1.212393
C4 C6 1.525523
C4 H23 1.094066
C4 H24 1.092823
C4 C5 1.525414
C5 H26 1.094350
C5 C7 1.533247
C5 H25 1.096272
C6 C8 1.529139
C6 H28 1.095634
C6 H27 1.096779
C7 C11 1.528437
C7 C10 1.528327
C8 C9 1.536821
C8 H29 1.097527
C8 C12 1.523968
C9 C13 1.490209
C9 H30 1.094606
C9 H31 1.096404
C10 H34 1.091570
C10 H33 1.091057
C10 H32 1.092221
C11 H37 1.091243
C11 H35 1.091589
C11 H36 1.091140
C12 H40 1.090610
C12 H39 1.091559
C12 H38 1.093673
C13 H41 1.086955
C13 C15 1.336960
C14 H43 1.095672
C14 H44 1.095392
C14 H42 1.091420
C15 H45 1.086749
C15 C16 1.461462
C16 C18 1.350458
C16 C17 1.495581
C17 H46 1.091805
C17 H48 1.083086
C17 H47 1.091968
C18 H49 1.084460
C18 C19 1.466966
C20 H50 1.092523
C20 C22 1.516466
C20 C21 1.513560
C21 H51 1.091742
C21 H53 1.090882
C21 H52 1.090159
C22 H54 1.090317
C22 H56 1.090762
C22 H55 1.091769

Solvation input

CPCM Dielectric -0.02249204Eh

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 -970.28932151 Eh
Nuclear Repulsion 1710.13526870 Eh
Electronic Energy -2680.42459020 Eh
One Electron Energy -4712.93235593 Eh
Two Electron Energy 2032.50776572 Eh
Potential Energy -1935.88257393 Eh
Kinetic Energy 965.59325243 Eh
Virial Ratio 2.00486340
Dispersion correction -0.023066173 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.99043 23.13603 -0.85440
y 17.18060 -15.67972 1.50088
z 4.14866 -4.25967 -0.11101
μ [Debye] 4.39883

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28932151 Eh
Final Single Point Energy -970.31238768
CPCM Dielectric -0.02249204 Eh
Nuclear Repulsion 1710.1352687 Eh
Dispersion correction -0.023066173 Eh

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