GENERAL INFO

Title: pelargonic-acid_CONF438_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379005
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 1.332011
O1 H29 0.970128
O2 C11 1.210264
C3 H12 1.095421
C3 C5 1.526532
C3 C4 1.523801
C3 H13 1.094861
C4 C6 1.523308
C4 H15 1.095772
C4 H14 1.094719
C5 H17 1.095120
C5 H16 1.092482
C5 C7 1.534022
C6 H19 1.095658
C6 H18 1.095512
C6 C8 1.523040
C7 H20 1.091423
C7 H21 1.093072
C7 C9 1.523379
C8 C10 1.520833
C8 H22 1.094253
C8 H23 1.094233
C9 C11 1.502088
C9 H25 1.090137
C9 H24 1.096144
C10 H27 1.090820
C10 H28 1.091705
C10 H26 1.091604

Solvation input

CPCM Dielectric -0.02107130Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -504.34914216 Eh
Nuclear Repulsion 625.43994691 Eh
Electronic Energy -1129.78908906 Eh
One Electron Energy -1923.83240491 Eh
Two Electron Energy 794.04331585 Eh
Potential Energy -1006.29368180 Eh
Kinetic Energy 501.94453965 Eh
Virial Ratio 2.00479057
Dispersion correction -0.010148220 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.41991 -17.66727 0.75264
y 8.77709 -9.20499 -0.42791
z 3.43068 -2.93255 0.49812
μ [Debye] 2.53887

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34914216 Eh
Final Single Point Energy -504.35929038
CPCM Dielectric -0.0210713 Eh
Nuclear Repulsion 625.43994691 Eh
Dispersion correction -0.010148220 Eh

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