GENERAL INFO

Title: pelargonic-acid_CONF128_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379129
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 1.331267
O1 H29 0.969705
O2 C11 1.207250
C3 C4 1.527383
C3 H13 1.094595
C3 H12 1.094841
C3 C5 1.526423
C4 C6 1.523816
C4 H14 1.094851
C4 H15 1.094792
C5 H17 1.094867
C5 H16 1.094501
C5 C7 1.523559
C6 H19 1.096174
C6 H18 1.095356
C6 C8 1.523410
C7 H21 1.091998
C7 H20 1.093304
C7 C9 1.529772
C8 C10 1.520945
C8 H22 1.094628
C8 H23 1.094577
C9 H24 1.090330
C9 H25 1.094204
C9 C11 1.502575
C10 H27 1.091215
C10 H26 1.091887
C10 H28 1.092007

Solvation input

CPCM Dielectric -0.01733540Eh

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 -504.35824890 Eh
Nuclear Repulsion 639.64771285 Eh
Electronic Energy -1144.00596176 Eh
One Electron Energy -1952.13040687 Eh
Two Electron Energy 808.12444511 Eh
Potential Energy -1006.30851774 Eh
Kinetic Energy 501.95026883 Eh
Virial Ratio 2.00479725
Dispersion correction -0.010724954 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.36432 -12.90166 0.46266
y 9.36063 -9.04072 0.31991
z 3.41949 -2.51896 0.90052
μ [Debye] 2.69879

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.3582489 Eh
Final Single Point Energy -504.36897386
CPCM Dielectric -0.0173354 Eh
Nuclear Repulsion 639.64771285 Eh
Dispersion correction -0.010724954 Eh

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