GENERAL INFO

Title: pelargonic-acid_CONF124_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379130
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 1.329689
O1 H29 0.970025
O2 C11 1.207532
C3 H12 1.094775
C3 C4 1.524591
C3 H13 1.096023
C3 C5 1.523522
C4 C6 1.526841
C4 H15 1.094897
C4 H14 1.094832
C5 H16 1.095442
C5 C7 1.524005
C5 H17 1.094929
C6 C8 1.526884
C6 H19 1.094934
C6 H18 1.094963
C7 C9 1.522498
C7 H20 1.092905
C7 H21 1.092808
C8 H23 1.093693
C8 C10 1.521678
C8 H22 1.093744
C9 H24 1.091924
C9 C11 1.503054
C9 H25 1.096099
C10 H28 1.091272
C10 H27 1.091221
C10 H26 1.092450

Solvation input

CPCM Dielectric -0.01710751Eh

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 -504.35890006 Eh
Nuclear Repulsion 619.16357591 Eh
Electronic Energy -1123.52247597 Eh
One Electron Energy -1911.46379571 Eh
Two Electron Energy 787.94131974 Eh
Potential Energy -1006.30793314 Eh
Kinetic Energy 501.94903308 Eh
Virial Ratio 2.00480102
Dispersion correction -0.009962020 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.01233 -17.67657 -0.66423
y 10.67168 -10.06106 0.61062
z 1.66123 -1.94375 -0.28253
μ [Debye] 2.40316

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35890006 Eh
Final Single Point Energy -504.36886208
CPCM Dielectric -0.01710751 Eh
Nuclear Repulsion 619.16357591 Eh
Dispersion correction -0.009962020 Eh

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