GENERAL INFO

Title: Methoprene_CONF689_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349570
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 1.426721
O1 C14 1.404695
O2 C20 1.442604
O2 C19 1.333005
O3 C19 1.212218
C4 C6 1.524925
C4 H24 1.092907
C4 H23 1.094215
C4 C5 1.524903
C5 H25 1.095554
C5 H26 1.094500
C5 C7 1.536982
C6 H27 1.096625
C6 H28 1.095591
C6 C8 1.530886
C7 C11 1.524443
C7 C10 1.528761
C8 C12 1.524299
C8 H29 1.096887
C8 C9 1.539723
C9 C13 1.492211
C9 H31 1.093195
C9 H30 1.096136
C10 H34 1.091894
C10 H32 1.091372
C10 H33 1.090682
C11 H35 1.090358
C11 H36 1.091958
C11 H37 1.091017
C12 H38 1.091192
C12 H39 1.090558
C12 H40 1.093428
C13 C15 1.337407
C13 H41 1.085334
C14 H44 1.095521
C14 H43 1.095057
C14 H42 1.091022
C15 H45 1.086846
C15 C16 1.461506
C16 C17 1.495425
C16 C18 1.350711
C17 H47 1.082808
C17 H46 1.091582
C17 H48 1.091907
C18 H49 1.084333
C18 C19 1.467449
C20 C21 1.513975
C20 C22 1.516535
C20 H50 1.092565
C21 H52 1.090742
C21 H51 1.090047
C21 H53 1.091524
C22 H56 1.091443
C22 H54 1.090700
C22 H55 1.089961

Solvation input

CPCM Dielectric -0.02305344Eh

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 -970.28866003 Eh
Nuclear Repulsion 1724.52148142 Eh
Electronic Energy -2694.81014145 Eh
One Electron Energy -4741.40522200 Eh
Two Electron Energy 2046.59508055 Eh
Potential Energy -1935.88143666 Eh
Kinetic Energy 965.59277663 Eh
Virial Ratio 2.00486321
Dispersion correction -0.023321735 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.89549 23.04396 -0.85154
y 11.38001 -11.04136 0.33865
z 3.73703 -2.56458 1.17245
μ [Debye] 3.78245

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28866003 Eh
Final Single Point Energy -970.31198177
CPCM Dielectric -0.02305344 Eh
Nuclear Repulsion 1724.52148142 Eh
Dispersion correction -0.023321735 Eh

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