GENERAL INFO

Title: pelargonic-acid_CONF160_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379121
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H18O2
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 H29 0.970188
O1 C11 1.329713
O2 C11 1.207600
C3 H13 1.095939
C3 C4 1.526759
C3 C5 1.524333
C3 H12 1.094757
C4 H15 1.096209
C4 C6 1.524933
C4 H14 1.093760
C5 H16 1.094159
C5 C7 1.523930
C5 H17 1.095374
C6 C8 1.526834
C6 H18 1.093732
C6 H19 1.096332
C7 H20 1.093188
C7 H21 1.093017
C7 C9 1.522438
C8 H23 1.094894
C8 H22 1.093677
C8 C10 1.522157
C9 H24 1.091822
C9 C11 1.503430
C9 H25 1.096039
C10 H26 1.091346
C10 H28 1.092362
C10 H27 1.090870

Solvation input

CPCM Dielectric -0.01712780Eh

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 -504.35844573 Eh
Nuclear Repulsion 615.94758633 Eh
Electronic Energy -1120.30603206 Eh
One Electron Energy -1904.99055955 Eh
Two Electron Energy 784.68452749 Eh
Potential Energy -1006.30604844 Eh
Kinetic Energy 501.94760271 Eh
Virial Ratio 2.00480298
Dispersion correction -0.009774538 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.07863 -19.11385 -0.03522
y 10.31289 -10.44219 -0.12930
z -2.02346 1.08070 -0.94277
μ [Debye] 2.42041

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35844573 Eh
Final Single Point Energy -504.36822027
CPCM Dielectric -0.0171278 Eh
Nuclear Repulsion 615.94758633 Eh
Dispersion correction -0.009774538 Eh

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