GENERAL INFO

Title: pelargonic-acid_CONF197_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379116
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 0.969713
O1 C11 1.331282
O2 C11 1.207103
C3 C4 1.526895
C3 H13 1.094817
C3 H12 1.094161
C3 C5 1.528127
C4 H14 1.094897
C4 C6 1.523959
C4 H15 1.095385
C5 C7 1.526094
C5 H16 1.094812
C5 H17 1.093319
C6 H19 1.096347
C6 H18 1.094978
C6 C8 1.523742
C7 H21 1.092717
C7 C9 1.520770
C7 H20 1.092900
C8 H22 1.094631
C8 H23 1.094621
C8 C10 1.521206
C9 H25 1.094932
C9 C11 1.501815
C9 H24 1.094808
C10 H27 1.091305
C10 H26 1.092115
C10 H28 1.092155

Solvation input

CPCM Dielectric -0.01749440Eh

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 -504.35826177 Eh
Nuclear Repulsion 624.60890004 Eh
Electronic Energy -1128.96716181 Eh
One Electron Energy -1922.12488814 Eh
Two Electron Energy 793.15772633 Eh
Potential Energy -1006.30115835 Eh
Kinetic Energy 501.94289658 Eh
Virial Ratio 2.00481203
Dispersion correction -0.010251707 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.35735 -17.67072 -0.31336
y 11.37139 -10.93054 0.44086
z 1.09325 -0.27397 0.81928
μ [Debye] 2.49533

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35826177 Eh
Final Single Point Energy -504.36851347
CPCM Dielectric -0.0174944 Eh
Nuclear Repulsion 624.60890004 Eh
Dispersion correction -0.010251707 Eh

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