GENERAL INFO

Title: pelargonic-acid_CONF367_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379089
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 1.330478
O1 H29 0.969979
O2 C11 1.207825
C3 H12 1.095198
C3 C4 1.524620
C3 C5 1.524051
C3 H13 1.095178
C4 C6 1.526347
C4 H15 1.094989
C4 H14 1.095084
C5 H16 1.095423
C5 C7 1.524556
C5 H17 1.094492
C6 H18 1.095094
C6 C8 1.526735
C6 H19 1.095022
C7 H21 1.093047
C7 H20 1.093831
C7 C9 1.534562
C8 H22 1.094094
C8 H23 1.093696
C8 C10 1.521712
C9 H24 1.091899
C9 C11 1.500069
C9 H25 1.090215
C10 H27 1.091359
C10 H26 1.091298
C10 H28 1.092615

Solvation input

CPCM Dielectric -0.01740702Eh

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 -504.35692025 Eh
Nuclear Repulsion 615.24862980 Eh
Electronic Energy -1119.60555005 Eh
One Electron Energy -1903.30126053 Eh
Two Electron Energy 783.69571048 Eh
Potential Energy -1006.30404895 Eh
Kinetic Energy 501.94712870 Eh
Virial Ratio 2.00480089
Dispersion correction -0.010011134 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.43585 -19.70413 -0.26829
y 11.86888 -10.93707 0.93180
z 0.06925 0.21955 0.28880
μ [Debye] 2.57167

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35692025 Eh
Final Single Point Energy -504.36693138
CPCM Dielectric -0.01740702 Eh
Nuclear Repulsion 615.2486298 Eh
Dispersion correction -0.010011134 Eh

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