GENERAL INFO

Title: pelargonic-acid_CONF68_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379071
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 0.969673
O1 C11 1.330952
O2 C11 1.206950
C3 H12 1.094854
C3 H13 1.095232
C3 C5 1.525004
C3 C4 1.526640
C4 H15 1.094802
C4 H14 1.095797
C4 C6 1.524174
C5 H16 1.094748
C5 C7 1.525461
C5 H17 1.094388
C6 H18 1.096160
C6 H19 1.094613
C6 C8 1.523795
C7 H20 1.092252
C7 H21 1.093862
C7 C9 1.520917
C8 H23 1.094613
C8 H22 1.094573
C8 C10 1.521176
C9 H24 1.093393
C9 C11 1.501963
C9 H25 1.095977
C10 H27 1.091171
C10 H26 1.092010
C10 H28 1.091932

Solvation input

CPCM Dielectric -0.01740027Eh

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 -504.35909209 Eh
Nuclear Repulsion 607.21540726 Eh
Electronic Energy -1111.57449935 Eh
One Electron Energy -1887.29960632 Eh
Two Electron Energy 775.72510698 Eh
Potential Energy -1006.30860008 Eh
Kinetic Energy 501.94950799 Eh
Virial Ratio 2.00480045
Dispersion correction -0.009493092 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.80434 -22.16838 0.63596
y 8.96492 -9.31375 -0.34883
z 0.41651 0.20241 0.61892
μ [Debye] 2.42365

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35909209 Eh
Final Single Point Energy -504.36858518
CPCM Dielectric -0.01740027 Eh
Nuclear Repulsion 607.21540726 Eh
Dispersion correction -0.009493092 Eh

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