GENERAL INFO

Title: pelargonic-acid_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379080
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 0.969309
O1 C11 1.330326
O2 C11 1.208350
C3 C4 1.524916
C3 H12 1.092747
C3 H13 1.095818
C3 C5 1.524032
C4 C6 1.526337
C4 H14 1.095872
C4 H15 1.094502
C5 C7 1.526307
C5 H17 1.095471
C5 H16 1.094642
C6 H19 1.096080
C6 H18 1.094865
C6 C8 1.524687
C7 H21 1.092829
C7 H20 1.092030
C7 C9 1.531086
C8 H22 1.095034
C8 H23 1.093422
C8 C10 1.521386
C9 H25 1.095591
C9 H24 1.090913
C9 C11 1.503437
C10 H27 1.092296
C10 H28 1.092247
C10 H26 1.091278

Solvation input

CPCM Dielectric -0.01712711Eh

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 -504.35703275 Eh
Nuclear Repulsion 641.29095877 Eh
Electronic Energy -1145.64799152 Eh
One Electron Energy -1955.61314592 Eh
Two Electron Energy 809.96515441 Eh
Potential Energy -1006.29761323 Eh
Kinetic Energy 501.94058048 Eh
Virial Ratio 2.00481422
Dispersion correction -0.010724717 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.24460 -11.71819 -0.47358
y 9.24201 -8.65701 0.58500
z 0.55177 0.19568 0.74745
μ [Debye] 2.69621

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35703275 Eh
Final Single Point Energy -504.36775746
CPCM Dielectric -0.01712711 Eh
Nuclear Repulsion 641.29095877 Eh
Dispersion correction -0.010724717 Eh

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