GENERAL INFO

Title: pelargonic-acid_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379098
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 0.970060
O1 C11 1.329691
O2 C11 1.207434
C3 H12 1.095610
C3 C4 1.523785
C3 H13 1.095729
C3 C5 1.523279
C4 H14 1.094665
C4 H15 1.096202
C4 C6 1.524421
C5 H16 1.095624
C5 C7 1.523922
C5 H17 1.095114
C6 H18 1.094868
C6 H19 1.095959
C6 C8 1.526350
C7 H21 1.093333
C7 H20 1.093081
C7 C9 1.522730
C8 H22 1.093579
C8 H23 1.094896
C8 C10 1.522588
C9 H25 1.095925
C9 C11 1.503131
C9 H24 1.091773
C10 H26 1.092715
C10 H28 1.091163
C10 H27 1.091429

Solvation input

CPCM Dielectric -0.01709832Eh

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 -504.35986283 Eh
Nuclear Repulsion 609.69306980 Eh
Electronic Energy -1114.05293263 Eh
One Electron Energy -1892.50490697 Eh
Two Electron Energy 778.45197434 Eh
Potential Energy -1006.30583892 Eh
Kinetic Energy 501.94597609 Eh
Virial Ratio 2.00480906
Dispersion correction -0.009473637 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.70037 -19.06124 -0.36087
y 10.48363 -10.20805 0.27558
z -1.31104 0.47699 -0.83405
μ [Debye] 2.41379

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35986283 Eh
Final Single Point Energy -504.36933647
CPCM Dielectric -0.01709832 Eh
Nuclear Repulsion 609.6930698 Eh
Dispersion correction -0.009473637 Eh

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