GENERAL INFO

Title: pelargonic-acid_CONF237_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379109
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 1.331161
O1 H29 0.969745
O2 C11 1.207238
C3 H12 1.095843
C3 H13 1.093186
C3 C4 1.525657
C3 C5 1.526884
C4 C6 1.527597
C4 H15 1.095980
C4 H14 1.093568
C5 H16 1.094736
C5 C7 1.524843
C5 H17 1.095321
C6 H19 1.094811
C6 C8 1.524620
C6 H18 1.095907
C7 C9 1.531930
C7 H21 1.091535
C7 H20 1.093118
C8 C10 1.521553
C8 H22 1.093119
C8 H23 1.094818
C9 H25 1.090152
C9 H24 1.093490
C9 C11 1.502317
C10 H26 1.091985
C10 H27 1.091924
C10 H28 1.091205

Solvation input

CPCM Dielectric -0.01736600Eh

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 -504.35758030 Eh
Nuclear Repulsion 614.62721893 Eh
Electronic Energy -1118.98479923 Eh
One Electron Energy -1902.13503818 Eh
Two Electron Energy 783.15023895 Eh
Potential Energy -1006.30464476 Eh
Kinetic Energy 501.94706446 Eh
Virial Ratio 2.00480233
Dispersion correction -0.009916999 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.58419 -21.14560 0.43859
y 9.20517 -9.06790 0.13727
z -1.27032 0.35609 -0.91423
μ [Debye] 2.60087

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.3575803 Eh
Final Single Point Energy -504.3674973
CPCM Dielectric -0.017366 Eh
Nuclear Repulsion 614.62721893 Eh
Dispersion correction -0.009916999 Eh

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