GENERAL INFO

Title: pelargonic-acid_CONF79_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379067
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 1.330244
O1 H29 0.970520
O2 C11 1.208154
C3 H13 1.093255
C3 C4 1.528665
C3 C5 1.525183
C3 H12 1.094958
C4 C6 1.528020
C4 H14 1.094744
C4 H15 1.094761
C5 H16 1.094843
C5 H17 1.094196
C5 C7 1.527193
C6 H18 1.094984
C6 H19 1.094711
C6 C8 1.524348
C7 H20 1.092730
C7 H21 1.092316
C7 C9 1.531161
C8 H22 1.094894
C8 H23 1.093077
C8 C10 1.521946
C9 H24 1.089440
C9 H25 1.093371
C9 C11 1.502800
C10 H26 1.091278
C10 H28 1.092083
C10 H27 1.092136

Solvation input

CPCM Dielectric -0.01701876Eh

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 -504.35708780 Eh
Nuclear Repulsion 653.97548085 Eh
Electronic Energy -1158.33256865 Eh
One Electron Energy -1980.83215337 Eh
Two Electron Energy 822.49958472 Eh
Potential Energy -1006.29612961 Eh
Kinetic Energy 501.93904181 Eh
Virial Ratio 2.00481741
Dispersion correction -0.011577435 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.81146 -10.45627 0.35518
y 9.02685 -8.66839 0.35846
z -0.89072 0.06813 -0.82259
μ [Debye] 2.45293

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.3570878 Eh
Final Single Point Energy -504.36866523
CPCM Dielectric -0.01701876 Eh
Nuclear Repulsion 653.97548085 Eh
Dispersion correction -0.011577435 Eh

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