GENERAL INFO

Title: Methoprene_CONF368_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349633
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 1.404235
O1 C7 1.426912
O2 C20 1.442335
O2 C19 1.333249
O3 C19 1.212318
C4 H24 1.093093
C4 H23 1.093153
C4 C6 1.529122
C4 C5 1.526440
C5 H26 1.094418
C5 H25 1.095425
C5 C7 1.532298
C6 H27 1.095517
C6 C8 1.531762
C6 H28 1.095267
C7 C11 1.527986
C7 C10 1.528517
C8 C12 1.523887
C8 H29 1.096668
C8 C9 1.536464
C9 C13 1.490318
C9 H31 1.094538
C9 H30 1.096406
C10 H33 1.091016
C10 H32 1.092270
C10 H34 1.091539
C11 H36 1.091315
C11 H35 1.091286
C11 H37 1.091622
C12 H38 1.091192
C12 H40 1.091783
C12 H39 1.092970
C13 C15 1.337027
C13 H41 1.086799
C14 H44 1.095218
C14 H43 1.095211
C14 H42 1.091029
C15 C16 1.461270
C15 H45 1.086702
C16 C17 1.495556
C16 C18 1.350734
C17 H46 1.082473
C17 H47 1.091868
C17 H48 1.091650
C18 H49 1.084154
C18 C19 1.466644
C20 C22 1.514014
C20 H50 1.092824
C20 C21 1.516162
C21 H51 1.091436
C21 H52 1.090719
C21 H53 1.089920
C22 H54 1.091460
C22 H55 1.090140
C22 H56 1.090810

Solvation input

CPCM Dielectric -0.02211016Eh

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 -970.28726504 Eh
Nuclear Repulsion 1785.20345133 Eh
Electronic Energy -2755.49071637 Eh
One Electron Energy -4863.12207231 Eh
Two Electron Energy 2107.63135594 Eh
Potential Energy -1935.88851024 Eh
Kinetic Energy 965.60124520 Eh
Virial Ratio 2.00485296
Dispersion correction -0.024122847 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.59495 18.99066 -0.60429
y 10.31496 -10.14043 0.17453
z 4.50605 -3.88652 0.61953
μ [Debye] 2.24406

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28726504 Eh
Final Single Point Energy -970.31138789
CPCM Dielectric -0.02211016 Eh
Nuclear Repulsion 1785.20345133 Eh
Dispersion correction -0.024122847 Eh

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