GENERAL INFO

Title: pelargonic-acid_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379111
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 0.969961
O1 C11 1.329871
O2 C11 1.207886
C3 H12 1.093925
C3 C4 1.525391
C3 H13 1.095796
C3 C5 1.524612
C4 C6 1.526094
C4 H14 1.095721
C4 H15 1.094841
C5 C7 1.527310
C5 H16 1.095463
C5 H17 1.094635
C6 H18 1.095021
C6 H19 1.095907
C6 C8 1.524137
C7 H20 1.093089
C7 H21 1.091864
C7 C9 1.527131
C8 C10 1.521526
C8 H23 1.093330
C8 H22 1.094965
C9 H25 1.091525
C9 C11 1.503760
C9 H24 1.095909
C10 H28 1.092251
C10 H26 1.092188
C10 H27 1.091259

Solvation input

CPCM Dielectric -0.01707466Eh

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 -504.35793716 Eh
Nuclear Repulsion 638.41597832 Eh
Electronic Energy -1142.77391547 Eh
One Electron Energy -1949.95554085 Eh
Two Electron Energy 807.18162538 Eh
Potential Energy -1006.29832978 Eh
Kinetic Energy 501.94039262 Eh
Virial Ratio 2.00481640
Dispersion correction -0.010533227 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.11906 -12.43043 -0.31137
y 9.11185 -8.87429 0.23756
z 0.71663 0.12651 0.84314
μ [Debye] 2.36300

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35793716 Eh
Final Single Point Energy -504.36847039
CPCM Dielectric -0.01707466 Eh
Nuclear Repulsion 638.41597832 Eh
Dispersion correction -0.010533227 Eh

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