GENERAL INFO

Title: Methoprene_CONF722_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349563
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 C7 1.427204
O1 C14 1.404849
O2 C20 1.443453
O2 C19 1.332573
O3 C19 1.212190
C4 C6 1.525326
C4 H23 1.094456
C4 H24 1.092613
C4 C5 1.524755
C5 H26 1.094428
C5 C7 1.537095
C5 H25 1.095389
C6 C8 1.529414
C6 H27 1.096733
C6 H28 1.095161
C7 C10 1.528432
C7 C11 1.525133
C8 C9 1.540125
C8 C12 1.524738
C8 H29 1.097046
C9 H31 1.094400
C9 H30 1.093235
C9 C13 1.494907
C10 H34 1.092144
C10 H33 1.090895
C10 H32 1.091540
C11 H35 1.090805
C11 H37 1.092009
C11 H36 1.090450
C12 H40 1.091887
C12 H38 1.090441
C12 H39 1.093094
C13 C15 1.337347
C13 H41 1.085100
C14 H43 1.095486
C14 H42 1.095184
C14 H44 1.090935
C15 C16 1.461311
C15 H45 1.087270
C16 C18 1.350596
C16 C17 1.495235
C17 H46 1.082293
C17 H47 1.091796
C17 H48 1.091348
C18 H49 1.084235
C18 C19 1.466602
C20 C22 1.513990
C20 H50 1.092686
C20 C21 1.517006
C21 H52 1.091457
C21 H53 1.090604
C21 H51 1.089892
C22 H55 1.091544
C22 H56 1.090135
C22 H54 1.090567

Solvation input

CPCM Dielectric -0.02271560Eh

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 -970.28771304 Eh
Nuclear Repulsion 1776.19582034 Eh
Electronic Energy -2746.48353338 Eh
One Electron Energy -4844.80098303 Eh
Two Electron Energy 2098.31744965 Eh
Potential Energy -1935.88609850 Eh
Kinetic Energy 965.59838546 Eh
Virial Ratio 2.00485640
Dispersion correction -0.023776525 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.08159 19.44121 -0.64038
y 7.76019 -8.10033 -0.34014
z -1.92214 1.90383 -0.01832
μ [Debye] 1.84366

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28771304 Eh
Final Single Point Energy -970.31148956
CPCM Dielectric -0.0227156 Eh
Nuclear Repulsion 1776.19582034 Eh
Dispersion correction -0.023776525 Eh

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