GENERAL INFO

Title: Methoprene_CONF359_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349635
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 1.404381
O1 C7 1.426776
O2 C19 1.333478
O2 C20 1.442053
O3 C19 1.212120
C4 H24 1.093445
C4 C6 1.527796
C4 H23 1.092660
C4 C5 1.524966
C5 H25 1.095151
C5 H26 1.094657
C5 C7 1.532896
C6 H27 1.096358
C6 C8 1.531061
C6 H28 1.095192
C7 C10 1.528661
C7 C11 1.527945
C8 H29 1.096232
C8 C12 1.523233
C8 C9 1.536875
C9 H31 1.094681
C9 C13 1.490401
C9 H30 1.096358
C10 H33 1.090988
C10 H32 1.092173
C10 H34 1.091418
C11 H36 1.091241
C11 H35 1.091189
C11 H37 1.091564
C12 H38 1.091231
C12 H39 1.093444
C12 H40 1.091971
C13 C15 1.337118
C13 H41 1.087034
C14 H44 1.095324
C14 H42 1.091258
C14 H43 1.095427
C15 H45 1.086850
C15 C16 1.460924
C16 C17 1.495936
C16 C18 1.350595
C17 H46 1.092134
C17 H47 1.083030
C17 H48 1.091790
C18 H49 1.084484
C18 C19 1.466550
C20 H50 1.092826
C20 C21 1.513749
C20 C22 1.516797
C21 H52 1.090167
C21 H53 1.090937
C21 H51 1.091549
C22 H56 1.090094
C22 H55 1.090833
C22 H54 1.091685

Solvation input

CPCM Dielectric -0.02212545Eh

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 -970.28789629 Eh
Nuclear Repulsion 1765.62441995 Eh
Electronic Energy -2735.91231624 Eh
One Electron Energy -4823.97193649 Eh
Two Electron Energy 2088.05962025 Eh
Potential Energy -1935.88326841 Eh
Kinetic Energy 965.59537213 Eh
Virial Ratio 2.00485972
Dispersion correction -0.024064604 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.10731 20.38815 -0.71916
y 10.47960 -10.02060 0.45900
z 3.04631 -2.54097 0.50534
μ [Debye] 2.52040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28789629 Eh
Final Single Point Energy -970.31196089
CPCM Dielectric -0.02212545 Eh
Nuclear Repulsion 1765.62441995 Eh
Dispersion correction -0.024064604 Eh

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