GENERAL INFO

Title: pelargonic-acid_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379114
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 1.330536
O1 H29 0.969671
O2 C11 1.207135
C3 H12 1.094774
C3 C4 1.524584
C3 H13 1.096108
C3 C5 1.525602
C4 H14 1.096261
C4 H15 1.094735
C4 C6 1.523274
C5 C7 1.523843
C5 H17 1.094714
C5 H16 1.096094
C6 H18 1.096067
C6 H19 1.096047
C6 C8 1.523316
C7 H21 1.094275
C7 C9 1.519393
C7 H20 1.092227
C8 C10 1.520969
C8 H23 1.094737
C8 H22 1.094701
C9 H25 1.095770
C9 C11 1.501517
C9 H24 1.094469
C10 H28 1.092343
C10 H26 1.092344
C10 H27 1.091361

Solvation input

CPCM Dielectric -0.01728197Eh

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 -504.36039267 Eh
Nuclear Repulsion 602.48979357 Eh
Electronic Energy -1106.85018624 Eh
One Electron Energy -1878.00805959 Eh
Two Electron Energy 771.15787334 Eh
Potential Energy -1006.30855943 Eh
Kinetic Energy 501.94816676 Eh
Virial Ratio 2.00480573
Dispersion correction -0.009169630 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.59317 -21.16644 -0.57326
y 11.75895 -11.24453 0.51441
z 2.17815 -1.60682 0.57132
μ [Debye] 2.43756

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.36039267 Eh
Final Single Point Energy -504.3695623
CPCM Dielectric -0.01728197 Eh
Nuclear Repulsion 602.48979357 Eh
Dispersion correction -0.009169630 Eh

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