GENERAL INFO

Title: pelargonic-acid_CONF62_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379074
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 0.969788
O1 C11 1.330561
O2 C11 1.207671
C3 H12 1.095896
C3 C5 1.523245
C3 H13 1.094341
C3 C4 1.524345
C4 H15 1.095816
C4 C6 1.525958
C4 H14 1.094877
C5 H16 1.095209
C5 H17 1.095241
C5 C7 1.522591
C6 H18 1.096018
C6 H19 1.094989
C6 C8 1.524420
C7 C9 1.532833
C7 H20 1.093793
C7 H21 1.093673
C8 H23 1.094972
C8 C10 1.521239
C8 H22 1.093496
C9 H25 1.090865
C9 H24 1.091866
C9 C11 1.500279
C10 H27 1.092009
C10 H28 1.091194
C10 H26 1.092145

Solvation input

CPCM Dielectric -0.01727482Eh

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 -504.35906359 Eh
Nuclear Repulsion 599.43964999 Eh
Electronic Energy -1103.79871358 Eh
One Electron Energy -1871.67569366 Eh
Two Electron Energy 767.87698008 Eh
Potential Energy -1006.31076489 Eh
Kinetic Energy 501.95170130 Eh
Virial Ratio 2.00479600
Dispersion correction -0.009220426 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.06399 -22.80563 0.25836
y 10.97981 -10.33611 0.64370
z 0.50221 -1.24813 -0.74591
μ [Debye] 2.58900

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35906359 Eh
Final Single Point Energy -504.36828402
CPCM Dielectric -0.01727482 Eh
Nuclear Repulsion 599.43964999 Eh
Dispersion correction -0.009220426 Eh

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