GENERAL INFO

Title: pelargonic-acid_CONF324_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379095
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 1.329805
O1 H29 0.970073
O2 C11 1.208025
C3 H13 1.094825
C3 C4 1.524352
C3 C5 1.525905
C3 H12 1.095245
C4 C6 1.524607
C4 H14 1.095447
C4 H15 1.094961
C5 H16 1.094508
C5 C7 1.525352
C5 H17 1.094532
C6 H18 1.096157
C6 C8 1.525737
C6 H19 1.095014
C7 H20 1.092690
C7 H21 1.093353
C7 C9 1.533456
C8 H23 1.093667
C8 H22 1.094974
C8 C10 1.522360
C9 H25 1.091244
C9 H24 1.091466
C9 C11 1.500252
C10 H26 1.092508
C10 H27 1.091056
C10 H28 1.091375

Solvation input

CPCM Dielectric -0.01735941Eh

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 -504.35699570 Eh
Nuclear Repulsion 621.58004095 Eh
Electronic Energy -1125.93703664 Eh
One Electron Energy -1916.03711527 Eh
Two Electron Energy 790.10007862 Eh
Potential Energy -1006.30481327 Eh
Kinetic Energy 501.94781757 Eh
Virial Ratio 2.00479966
Dispersion correction -0.010122054 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.99596 -17.53235 -0.53639
y 11.87401 -11.09761 0.77640
z 0.59964 -0.30502 0.29462
μ [Debye] 2.51281

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.3569957 Eh
Final Single Point Energy -504.36711775
CPCM Dielectric -0.01735941 Eh
Nuclear Repulsion 621.58004095 Eh
Dispersion correction -0.010122054 Eh

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