GENERAL INFO

Title: pelargonic-acid_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379085
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 0.969859
O1 C11 1.330263
O2 C11 1.207679
C3 H12 1.094659
C3 C5 1.523748
C3 C4 1.523862
C3 H13 1.095759
C4 H15 1.095649
C4 H14 1.095650
C4 C6 1.523058
C5 C7 1.524607
C5 H17 1.095274
C5 H16 1.094406
C6 H18 1.095696
C6 H19 1.095711
C6 C8 1.523651
C7 H21 1.093876
C7 H20 1.093012
C7 C9 1.534429
C8 H22 1.094572
C8 H23 1.094553
C8 C10 1.520981
C9 H24 1.090258
C9 H25 1.091936
C9 C11 1.500153
C10 H28 1.091972
C10 H26 1.091982
C10 H27 1.091119

Solvation input

CPCM Dielectric -0.01739745Eh

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 -504.35924570 Eh
Nuclear Repulsion 600.44146416 Eh
Electronic Energy -1104.80070986 Eh
One Electron Energy -1873.69366198 Eh
Two Electron Energy 768.89295212 Eh
Potential Energy -1006.31204987 Eh
Kinetic Energy 501.95280417 Eh
Virial Ratio 2.00479416
Dispersion correction -0.009241775 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.69632 -22.77449 -0.07817
y 10.84452 -9.94557 0.89895
z 0.20988 -0.73185 -0.52197
μ [Debye] 2.64967

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.3592457 Eh
Final Single Point Energy -504.36848748
CPCM Dielectric -0.01739745 Eh
Nuclear Repulsion 600.44146416 Eh
Dispersion correction -0.009241775 Eh

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