GENERAL INFO

Title: Methoprene_CONF421_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349620
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 1.404801
O1 C7 1.427026
O2 C20 1.442892
O2 C19 1.332892
O3 C19 1.212294
C4 C5 1.523520
C4 H23 1.093988
C4 C6 1.524898
C4 H24 1.092453
C5 C7 1.536834
C5 H26 1.095505
C5 H25 1.094652
C6 H28 1.095745
C6 H27 1.095643
C6 C8 1.530219
C7 C10 1.524463
C7 C11 1.528493
C8 C9 1.539057
C8 C12 1.523918
C8 H29 1.096327
C9 C13 1.491150
C9 H31 1.093255
C9 H30 1.096057
C10 H34 1.091914
C10 H33 1.090516
C10 H32 1.090796
C11 H37 1.091882
C11 H36 1.090713
C11 H35 1.091447
C12 H39 1.090293
C12 H38 1.091825
C12 H40 1.092276
C13 H41 1.085649
C13 C15 1.337463
C14 H42 1.090775
C14 H44 1.095286
C14 H43 1.095348
C15 H45 1.086767
C15 C16 1.461785
C16 C17 1.495119
C16 C18 1.350736
C17 H46 1.082445
C17 H47 1.091832
C17 H48 1.091523
C18 C19 1.466831
C18 H49 1.084097
C20 H50 1.092422
C20 C22 1.514042
C20 C21 1.516577
C21 H51 1.091327
C21 H52 1.090659
C21 H53 1.090112
C22 H56 1.091427
C22 H54 1.090160
C22 H55 1.090657

Solvation input

CPCM Dielectric -0.02299470Eh

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 -970.28848443 Eh
Nuclear Repulsion 1747.86486305 Eh
Electronic Energy -2718.15334748 Eh
One Electron Energy -4788.09636092 Eh
Two Electron Energy 2069.94301344 Eh
Potential Energy -1935.89662327 Eh
Kinetic Energy 965.60813884 Eh
Virial Ratio 2.00484704
Dispersion correction -0.023873739 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.88803 20.35187 -0.53617
y 9.88710 -10.32734 -0.44024
z 2.21707 -2.35522 -0.13814
μ [Debye] 1.79798

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28848443 Eh
Final Single Point Energy -970.31235817
CPCM Dielectric -0.0229947 Eh
Nuclear Repulsion 1747.86486305 Eh
Dispersion correction -0.023873739 Eh

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