GENERAL INFO

Title: pelargonic-acid_CONF236_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379110
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 1.330421
O1 H29 0.969913
O2 C11 1.207512
C3 H12 1.094663
C3 C4 1.524114
C3 C5 1.523523
C3 H13 1.095865
C4 H14 1.094966
C4 C6 1.526789
C4 H15 1.094776
C5 C7 1.522425
C5 H16 1.095151
C5 H17 1.095196
C6 H19 1.094958
C6 H18 1.095023
C6 C8 1.527053
C7 H20 1.093829
C7 H21 1.093657
C7 C9 1.533076
C8 H22 1.093904
C8 C10 1.521573
C8 H23 1.093743
C9 C11 1.500236
C9 H24 1.091756
C9 H25 1.090930
C10 H26 1.091310
C10 H27 1.092482
C10 H28 1.091212

Solvation input

CPCM Dielectric -0.01731050Eh

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 -504.35803061 Eh
Nuclear Repulsion 606.99525805 Eh
Electronic Energy -1111.35328867 Eh
One Electron Energy -1886.77030776 Eh
Two Electron Energy 775.41701909 Eh
Potential Energy -1006.30904315 Eh
Kinetic Energy 501.95101254 Eh
Virial Ratio 2.00479532
Dispersion correction -0.009666694 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.45751 -21.62224 0.83527
y 9.37338 -9.71251 -0.33912
z -1.56697 1.09692 -0.47005
μ [Debye] 2.58418

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35803061 Eh
Final Single Point Energy -504.36769731
CPCM Dielectric -0.0173105 Eh
Nuclear Repulsion 606.99525805 Eh
Dispersion correction -0.009666694 Eh

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