GENERAL INFO

Title: pelargonic-acid_CONF150_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379123
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 0.969876
O1 C11 1.331132
O2 C11 1.206678
C3 H13 1.094858
C3 C4 1.523900
C3 C5 1.523525
C3 H12 1.096037
C4 H15 1.095029
C4 H14 1.094981
C4 C6 1.527090
C5 C7 1.523158
C5 H17 1.095608
C5 H16 1.095629
C6 H19 1.095141
C6 H18 1.095053
C6 C8 1.527229
C7 H21 1.093592
C7 H20 1.093546
C7 C9 1.519328
C8 H22 1.093774
C8 H23 1.093942
C8 C10 1.521586
C9 H25 1.094966
C9 C11 1.501560
C9 H24 1.095051
C10 H27 1.091372
C10 H26 1.092650
C10 H28 1.091322

Solvation input

CPCM Dielectric -0.01745199Eh

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 -504.35940211 Eh
Nuclear Repulsion 605.50859931 Eh
Electronic Energy -1109.86800143 Eh
One Electron Energy -1883.98329214 Eh
Two Electron Energy 774.11529072 Eh
Potential Energy -1006.30531800 Eh
Kinetic Energy 501.94591588 Eh
Virial Ratio 2.00480826
Dispersion correction -0.009561981 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.50519 -21.76362 -0.25844
y 10.73715 -10.28667 0.45048
z 2.76065 -1.98501 0.77564
μ [Debye] 2.37266

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35940211 Eh
Final Single Point Energy -504.3689641
CPCM Dielectric -0.01745199 Eh
Nuclear Repulsion 605.50859931 Eh
Dispersion correction -0.009561981 Eh

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