GENERAL INFO

Title: pelargonic-acid_CONF297_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379100
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 1.328903
O1 H29 0.970144
O2 C11 1.208175
C3 C4 1.524321
C3 H12 1.093903
C3 H13 1.096241
C3 C5 1.524495
C4 H14 1.094993
C4 H15 1.094853
C4 C6 1.526910
C5 H17 1.095773
C5 C7 1.526298
C5 H16 1.094315
C6 H18 1.095043
C6 H19 1.094926
C6 C8 1.527447
C7 H21 1.093034
C7 H20 1.092265
C7 C9 1.528462
C8 H23 1.093661
C8 H22 1.093742
C8 C10 1.521696
C9 H25 1.089602
C9 H24 1.094531
C9 C11 1.503246
C10 H28 1.091341
C10 H26 1.092459
C10 H27 1.091550

Solvation input

CPCM Dielectric -0.01726784Eh

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 -504.35732044 Eh
Nuclear Repulsion 641.67547711 Eh
Electronic Energy -1146.03279756 Eh
One Electron Energy -1956.26366445 Eh
Two Electron Energy 810.23086689 Eh
Potential Energy -1006.30227647 Eh
Kinetic Energy 501.94495603 Eh
Virial Ratio 2.00480603
Dispersion correction -0.010865865 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.51294 -12.92633 0.58661
y 9.09842 -9.04273 0.05569
z 2.82780 -2.05936 0.76844
μ [Debye] 2.46136

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35732044 Eh
Final Single Point Energy -504.36818631
CPCM Dielectric -0.01726784 Eh
Nuclear Repulsion 641.67547711 Eh
Dispersion correction -0.010865865 Eh

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