GENERAL INFO

Title: Methoprene_CONF638_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349581
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 1.405491
O1 C7 1.430714
O2 C20 1.442867
O2 C19 1.332803
O3 C19 1.212323
C4 H24 1.094800
C4 C6 1.524093
C4 H23 1.092444
C4 C5 1.525504
C5 C7 1.536366
C5 H25 1.096139
C5 H26 1.095090
C6 H28 1.096542
C6 H27 1.095428
C6 C8 1.529077
C7 C10 1.528119
C7 C11 1.524236
C8 H29 1.096208
C8 C9 1.540330
C8 C12 1.525423
C9 H31 1.096099
C9 H30 1.092308
C9 C13 1.491180
C10 H33 1.092147
C10 H34 1.091600
C10 H32 1.090265
C11 H37 1.089405
C11 H36 1.092340
C11 H35 1.091877
C12 H38 1.092179
C12 H40 1.091687
C12 H39 1.091933
C13 C15 1.337650
C13 H41 1.085703
C14 H42 1.091138
C14 H43 1.095023
C14 H44 1.095130
C15 C16 1.461614
C15 H45 1.086964
C16 C18 1.350872
C16 C17 1.495374
C17 H47 1.082389
C17 H48 1.091682
C17 H46 1.091899
C18 H49 1.084316
C18 C19 1.466958
C20 C22 1.516619
C20 C21 1.513862
C20 H50 1.092540
C21 H52 1.090681
C21 H51 1.090204
C21 H53 1.091441
C22 H55 1.090741
C22 H54 1.091557
C22 H56 1.089985

Solvation input

CPCM Dielectric -0.02342882Eh

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 -970.28705583 Eh
Nuclear Repulsion 1830.76062211 Eh
Electronic Energy -2801.04767794 Eh
One Electron Energy -4953.94279390 Eh
Two Electron Energy 2152.89511596 Eh
Potential Energy -1935.88276569 Eh
Kinetic Energy 965.59570986 Eh
Virial Ratio 2.00485850
Dispersion correction -0.024926074 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.29758 16.75330 -1.54428
y 8.14456 -8.11007 0.03449
z 1.04270 -1.69707 -0.65437
μ [Debye] 4.26401

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28705583 Eh
Final Single Point Energy -970.3119819
CPCM Dielectric -0.02342882 Eh
Nuclear Repulsion 1830.76062211 Eh
Dispersion correction -0.024926074 Eh

Report data Creative Commons License
This HTML file Creative Commons License