GENERAL INFO

Title: pelargonic-acid_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379105
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 0.969952
O1 C11 1.329145
O2 C11 1.207615
C3 H12 1.095619
C3 C4 1.526686
C3 H13 1.095090
C3 C5 1.524242
C4 H14 1.095815
C4 H15 1.094963
C4 C6 1.524754
C5 H17 1.093736
C5 H16 1.095850
C5 C7 1.523938
C6 C8 1.523681
C6 H18 1.096061
C6 H19 1.094452
C7 H21 1.092835
C7 H20 1.093212
C7 C9 1.522231
C8 H22 1.094599
C8 H23 1.094648
C8 C10 1.521027
C9 C11 1.503378
C9 H25 1.096132
C9 H24 1.092009
C10 H27 1.091962
C10 H26 1.091903
C10 H28 1.091252

Solvation input

CPCM Dielectric -0.01714648Eh

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 -504.35984173 Eh
Nuclear Repulsion 617.87510273 Eh
Electronic Energy -1122.23494446 Eh
One Electron Energy -1908.89730419 Eh
Two Electron Energy 786.66235973 Eh
Potential Energy -1006.30983003 Eh
Kinetic Energy 501.94998830 Eh
Virial Ratio 2.00480098
Dispersion correction -0.009591580 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.69654 -16.10178 -0.40524
y 10.47206 -10.32164 0.15041
z -1.39059 0.54096 -0.84963
μ [Debye] 2.42301

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35984173 Eh
Final Single Point Energy -504.36943331
CPCM Dielectric -0.01714648 Eh
Nuclear Repulsion 617.87510273 Eh
Dispersion correction -0.009591580 Eh

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