GENERAL INFO

Title: Methoprene_CONF215_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349675
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 1.404711
O1 C7 1.427086
O2 C20 1.442157
O2 C19 1.332922
O3 C19 1.212192
C4 C5 1.524337
C4 H23 1.094702
C4 H24 1.093159
C4 C6 1.524545
C5 C7 1.536246
C5 H26 1.094861
C5 H25 1.095704
C6 H27 1.097087
C6 C8 1.528666
C6 H28 1.094898
C7 C10 1.528707
C7 C11 1.524511
C8 H29 1.097631
C8 C9 1.538099
C8 C12 1.523749
C9 H30 1.096084
C9 H31 1.094630
C9 C13 1.490410
C10 H32 1.091610
C10 H34 1.092126
C10 H33 1.091047
C11 H36 1.090432
C11 H37 1.092131
C11 H35 1.091118
C12 H40 1.090625
C12 H38 1.093225
C12 H39 1.091918
C13 C15 1.336993
C13 H41 1.086863
C14 H42 1.095498
C14 H44 1.095650
C14 H43 1.091223
C15 C16 1.461057
C15 H45 1.086766
C16 C18 1.350585
C16 C17 1.495753
C17 H48 1.091764
C17 H46 1.091804
C17 H47 1.082743
C18 H49 1.084345
C18 C19 1.466364
C20 H50 1.092506
C20 C21 1.516850
C20 C22 1.513732
C21 H52 1.090743
C21 H51 1.091614
C21 H53 1.090034
C22 H56 1.090852
C22 H55 1.090057
C22 H54 1.091578

Solvation input

CPCM Dielectric -0.02273393Eh

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 -970.28949780 Eh
Nuclear Repulsion 1779.62792319 Eh
Electronic Energy -2749.91742099 Eh
One Electron Energy -4851.64156314 Eh
Two Electron Energy 2101.72414215 Eh
Potential Energy -1935.89081512 Eh
Kinetic Energy 965.60131732 Eh
Virial Ratio 2.00485519
Dispersion correction -0.023791886 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.09058 17.90956 -0.18102
y 10.54012 -10.71974 -0.17962
z 5.76970 -4.80948 0.96023
μ [Debye] 2.52531

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.2894978 Eh
Final Single Point Energy -970.31328969
CPCM Dielectric -0.02273393 Eh
Nuclear Repulsion 1779.62792319 Eh
Dispersion correction -0.023791886 Eh

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