GENERAL INFO

Title: pelargonic-acid_CONF317_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379096
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 0.969967
O1 C11 1.330680
O2 C11 1.207501
C3 H13 1.095085
C3 C5 1.525130
C3 C4 1.527424
C3 H12 1.093813
C4 H14 1.094920
C4 H15 1.094803
C4 C6 1.526773
C5 H17 1.094449
C5 H16 1.094731
C5 C7 1.525423
C6 H19 1.094954
C6 H18 1.094926
C6 C8 1.523772
C7 H20 1.092925
C7 H21 1.093959
C7 C9 1.534566
C8 H22 1.093762
C8 H23 1.094838
C8 C10 1.521448
C9 C11 1.500838
C9 H24 1.089922
C9 H25 1.092127
C10 H27 1.091901
C10 H26 1.091129
C10 H28 1.091966

Solvation input

CPCM Dielectric -0.01738971Eh

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 -504.35675311 Eh
Nuclear Repulsion 620.14942099 Eh
Electronic Energy -1124.50617410 Eh
One Electron Energy -1913.04039628 Eh
Two Electron Energy 788.53422218 Eh
Potential Energy -1006.30408349 Eh
Kinetic Energy 501.94733038 Eh
Virial Ratio 2.00480015
Dispersion correction -0.010207692 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.94302 -19.35425 0.58877
y 9.82225 -9.84984 -0.02759
z -1.35601 0.54408 -0.81193
μ [Debye] 2.55023

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35675311 Eh
Final Single Point Energy -504.36696081
CPCM Dielectric -0.01738971 Eh
Nuclear Repulsion 620.14942099 Eh
Dispersion correction -0.010207692 Eh

Report data Creative Commons License
This HTML file Creative Commons License