GENERAL INFO

Title: pelargonic-acid_CONF77_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379068
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 1.329646
O1 H29 0.970056
O2 C11 1.207558
C3 H13 1.094615
C3 C5 1.526238
C3 H12 1.095093
C3 C4 1.526228
C4 C6 1.526250
C4 H14 1.095200
C4 H15 1.094802
C5 H17 1.094630
C5 C7 1.524937
C5 H16 1.095387
C6 H18 1.096139
C6 H19 1.095068
C6 C8 1.524452
C7 H21 1.093286
C7 H20 1.092041
C7 C9 1.522400
C8 C10 1.521559
C8 H23 1.095041
C8 H22 1.093519
C9 H24 1.096163
C9 C11 1.503637
C9 H25 1.092103
C10 H27 1.092201
C10 H28 1.091286
C10 H26 1.092180

Solvation input

CPCM Dielectric -0.01717397Eh

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 -504.35852197 Eh
Nuclear Repulsion 618.24099464 Eh
Electronic Energy -1122.59951660 Eh
One Electron Energy -1909.66473113 Eh
Two Electron Energy 787.06521453 Eh
Potential Energy -1006.30340090 Eh
Kinetic Energy 501.94487893 Eh
Virial Ratio 2.00480858
Dispersion correction -0.009914601 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.96555 -19.66137 -0.69582
y 11.02852 -10.39837 0.63016
z -0.07300 0.25490 0.18191
μ [Debye] 2.43052

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35852197 Eh
Final Single Point Energy -504.36843657
CPCM Dielectric -0.01717397 Eh
Nuclear Repulsion 618.24099464 Eh
Dispersion correction -0.009914601 Eh

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