GENERAL INFO

Title: pelargonic-acid_CONF181_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379117
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 0.970036
O1 C11 1.330332
O2 C11 1.207611
C3 C4 1.523873
C3 H12 1.094848
C3 H13 1.096008
C3 C5 1.524001
C4 H15 1.096177
C4 H14 1.094745
C4 C6 1.524291
C5 C7 1.524791
C5 H16 1.094478
C5 H17 1.095283
C6 H19 1.096100
C6 H18 1.094967
C6 C8 1.525924
C7 H21 1.093875
C7 H20 1.093098
C7 C9 1.534296
C8 H23 1.095003
C8 C10 1.522172
C8 H22 1.093644
C9 C11 1.500136
C9 H24 1.090370
C9 H25 1.091725
C10 H28 1.091341
C10 H26 1.091104
C10 H27 1.092481

Solvation input

CPCM Dielectric -0.01738516Eh

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 -504.35800383 Eh
Nuclear Repulsion 605.17195860 Eh
Electronic Energy -1109.52996242 Eh
One Electron Energy -1883.16007002 Eh
Two Electron Energy 773.63010760 Eh
Potential Energy -1006.30734065 Eh
Kinetic Energy 501.94933682 Eh
Virial Ratio 2.00479863
Dispersion correction -0.009515206 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.39435 -22.19931 0.19504
y 10.21121 -9.78513 0.42608
z -1.86426 0.98069 -0.88357
μ [Debye] 2.54215

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35800383 Eh
Final Single Point Energy -504.36751903
CPCM Dielectric -0.01738516 Eh
Nuclear Repulsion 605.1719586 Eh
Dispersion correction -0.009515206 Eh

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