GENERAL INFO

Title: Methoprene_CONF297_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349647
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 1.404267
O1 C7 1.426635
O2 C19 1.332893
O2 C20 1.442326
O3 C19 1.212179
C4 C5 1.524776
C4 H23 1.094001
C4 C6 1.525006
C4 H24 1.092571
C5 H25 1.096101
C5 H26 1.094450
C5 C7 1.533236
C6 H27 1.096846
C6 H28 1.095692
C6 C8 1.529416
C7 C11 1.528791
C7 C10 1.528633
C8 H29 1.097490
C8 C9 1.538789
C8 C12 1.523961
C9 H30 1.094513
C9 H31 1.095545
C9 C13 1.489877
C10 H34 1.091096
C10 H32 1.091446
C10 H33 1.092064
C11 H35 1.091455
C11 H36 1.091108
C11 H37 1.091283
C12 H39 1.091182
C12 H38 1.093670
C12 H40 1.090339
C13 C15 1.336846
C13 H41 1.086684
C14 H44 1.095162
C14 H43 1.095374
C14 H42 1.090997
C15 H45 1.086811
C15 C16 1.461178
C16 C18 1.350379
C16 C17 1.495859
C17 H48 1.082947
C17 H46 1.091965
C17 H47 1.091730
C18 H49 1.084363
C18 C19 1.466248
C20 H50 1.092523
C20 C21 1.513300
C20 C22 1.516838
C21 H53 1.090826
C21 H52 1.090012
C21 H51 1.091471
C22 H56 1.091651
C22 H54 1.090701
C22 H55 1.090130

Solvation input

CPCM Dielectric -0.02223070Eh

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 -970.28894934 Eh
Nuclear Repulsion 1716.41473131 Eh
Electronic Energy -2686.70368064 Eh
One Electron Energy -4725.49550441 Eh
Two Electron Energy 2038.79182376 Eh
Potential Energy -1935.89451375 Eh
Kinetic Energy 965.60556441 Eh
Virial Ratio 2.00485020
Dispersion correction -0.023177649 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.92384 21.97238 -0.95146
y 18.75674 -17.49263 1.26411
z -1.14025 0.35624 -0.78402
μ [Debye] 4.48822

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28894934 Eh
Final Single Point Energy -970.31212699
CPCM Dielectric -0.0222307 Eh
Nuclear Repulsion 1716.41473131 Eh
Dispersion correction -0.023177649 Eh

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