GENERAL INFO

Title: pelargonic-acid_CONF366_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379090
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 C11 1.330637
O1 H29 0.969788
O2 C11 1.207482
C3 H13 1.093880
C3 C4 1.524223
C3 H12 1.096279
C3 C5 1.524031
C4 H14 1.094869
C4 H15 1.094873
C4 C6 1.526538
C5 C7 1.524833
C5 H16 1.095233
C5 H17 1.094427
C6 H19 1.095020
C6 H18 1.095021
C6 C8 1.527146
C7 H21 1.093103
C7 H20 1.093759
C7 C9 1.534541
C8 H22 1.093669
C8 H23 1.093838
C8 C10 1.521804
C9 C11 1.500150
C9 H24 1.091129
C9 H25 1.091006
C10 H28 1.092526
C10 H26 1.091204
C10 H27 1.091251

Solvation input

CPCM Dielectric -0.01736721Eh

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 -504.35691087 Eh
Nuclear Repulsion 617.99495987 Eh
Electronic Energy -1122.35187075 Eh
One Electron Energy -1908.71331703 Eh
Two Electron Energy 786.36144628 Eh
Potential Energy -1006.30767907 Eh
Kinetic Energy 501.95076820 Eh
Virial Ratio 2.00479358
Dispersion correction -0.010066086 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.42700 -18.67630 0.75071
y 10.78304 -10.54943 0.23361
z 1.30668 -2.01950 -0.71282
μ [Debye] 2.69748

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35691087 Eh
Final Single Point Energy -504.36697696
CPCM Dielectric -0.01736721 Eh
Nuclear Repulsion 617.99495987 Eh
Dispersion correction -0.010066086 Eh

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