GENERAL INFO

Title: pelargonic-acid_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379075
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 0.970138
O1 C11 1.330571
O2 C11 1.208691
C3 H13 1.094540
C3 C4 1.524383
C3 H12 1.095487
C3 C5 1.526179
C4 C6 1.524007
C4 H15 1.095622
C4 H14 1.092985
C5 H17 1.094526
C5 H16 1.094508
C5 C7 1.527650
C6 H18 1.095871
C6 C8 1.523598
C6 H19 1.095879
C7 H20 1.092372
C7 H21 1.091811
C7 C9 1.528669
C8 C10 1.521551
C8 H23 1.094392
C8 H22 1.094466
C9 H25 1.091188
C9 C11 1.503223
C9 H24 1.095754
C10 H28 1.091928
C10 H27 1.091962
C10 H26 1.091112

Solvation input

CPCM Dielectric -0.01667353Eh

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 -504.35785747 Eh
Nuclear Repulsion 644.93568759 Eh
Electronic Energy -1149.29354506 Eh
One Electron Energy -1963.10191838 Eh
Two Electron Energy 813.80837333 Eh
Potential Energy -1006.29678515 Eh
Kinetic Energy 501.93892768 Eh
Virial Ratio 2.00481917
Dispersion correction -0.010959676 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.04007 -11.63046 -0.59039
y 8.55092 -8.36850 0.18242
z 0.63627 0.07587 0.71214
μ [Debye] 2.39655

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35785747 Eh
Final Single Point Energy -504.36881715
CPCM Dielectric -0.01667353 Eh
Nuclear Repulsion 644.93568759 Eh
Dispersion correction -0.010959676 Eh

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