GENERAL INFO

Title: pelargonic-acid_CONF162_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379120
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 1.330565
O1 H29 0.969837
O2 C11 1.207247
C3 H12 1.094709
C3 C4 1.524590
C3 C5 1.524232
C3 H13 1.094892
C4 C6 1.525781
C4 H14 1.095663
C4 H15 1.094916
C5 H16 1.095098
C5 C7 1.524858
C5 H17 1.094406
C6 H18 1.094975
C6 C8 1.524640
C6 H19 1.095649
C7 H21 1.093169
C7 H20 1.093529
C7 C9 1.534521
C8 H22 1.094791
C8 C10 1.521294
C8 H23 1.093424
C9 H24 1.090930
C9 C11 1.500147
C9 H25 1.091042
C10 H27 1.091852
C10 H26 1.091108
C10 H28 1.091881

Solvation input

CPCM Dielectric -0.01736080Eh

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 -504.35796600 Eh
Nuclear Repulsion 609.41131535 Eh
Electronic Energy -1113.76928134 Eh
One Electron Energy -1891.56215395 Eh
Two Electron Energy 777.79287261 Eh
Potential Energy -1006.31300874 Eh
Kinetic Energy 501.95504275 Eh
Virial Ratio 2.00478713
Dispersion correction -0.009582694 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.58451 -20.60077 0.98374
y 10.10534 -10.23621 -0.13086
z 0.05378 -0.33018 -0.27640
μ [Debye] 2.61851

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.357966 Eh
Final Single Point Energy -504.36754869
CPCM Dielectric -0.0173608 Eh
Nuclear Repulsion 609.41131535 Eh
Dispersion correction -0.009582694 Eh

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