GENERAL INFO

Title: Methoprene_CONF561_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349593
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 1.404815
O1 C7 1.425975
O2 C20 1.442367
O2 C19 1.333009
O3 C19 1.212562
C4 C5 1.525431
C4 H23 1.093370
C4 H24 1.092637
C4 C6 1.527004
C5 C7 1.538805
C5 H25 1.095409
C5 H26 1.095095
C6 H28 1.095831
C6 H27 1.095864
C6 C8 1.532039
C7 C10 1.525073
C7 C11 1.528360
C8 C9 1.542266
C8 H29 1.096227
C8 C12 1.526481
C9 C13 1.490919
C9 H31 1.094295
C9 H30 1.096944
C10 H34 1.091963
C10 H32 1.090867
C10 H33 1.090462
C11 H37 1.092215
C11 H35 1.091578
C11 H36 1.090980
C12 H38 1.091514
C12 H40 1.091680
C12 H39 1.093160
C13 C15 1.337532
C13 H41 1.086711
C14 H42 1.090763
C14 H43 1.095828
C14 H44 1.094041
C15 H45 1.086717
C15 C16 1.461065
C16 C17 1.495663
C16 C18 1.350832
C17 H47 1.092064
C17 H48 1.082588
C17 H46 1.091189
C18 H49 1.084187
C18 C19 1.466426
C20 C21 1.514097
C20 H50 1.092520
C20 C22 1.516587
C21 H51 1.090189
C21 H53 1.091537
C21 H52 1.090683
C22 H54 1.090716
C22 H56 1.091496
C22 H55 1.090005

Solvation input

CPCM Dielectric -0.02330633Eh

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 -970.28418334 Eh
Nuclear Repulsion 1890.81940132 Eh
Electronic Energy -2861.10358466 Eh
One Electron Energy -5074.17199608 Eh
Two Electron Energy 2213.06841142 Eh
Potential Energy -1935.88263210 Eh
Kinetic Energy 965.59844876 Eh
Virial Ratio 2.00485267
Dispersion correction -0.027734270 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.88784 16.68674 -1.20111
y 4.03819 -4.52734 -0.48915
z 1.78624 -1.62152 0.16472
μ [Debye] 3.32291

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28418334 Eh
Final Single Point Energy -970.31191761
CPCM Dielectric -0.02330633 Eh
Nuclear Repulsion 1890.81940132 Eh
Dispersion correction -0.027734270 Eh

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