GENERAL INFO

Title: pelargonic-acid_CONF66_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378994
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 0.970006
O1 C11 1.331890
O2 C11 1.210115
C3 C4 1.522754
C3 H12 1.095329
C3 H13 1.095361
C3 C5 1.522253
C4 H14 1.094405
C4 C6 1.523691
C4 H15 1.095788
C5 H16 1.094927
C5 H17 1.094864
C5 C7 1.521851
C6 H18 1.094685
C6 H19 1.095757
C6 C8 1.525550
C7 H20 1.093323
C7 H21 1.093536
C7 C9 1.532571
C8 H23 1.094554
C8 C10 1.521793
C8 H22 1.093254
C9 H24 1.090505
C9 H25 1.091413
C9 C11 1.498925
C10 H28 1.090911
C10 H26 1.090740
C10 H27 1.092020

Solvation input

CPCM Dielectric -0.02097887Eh

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 -504.35168339 Eh
Nuclear Repulsion 597.49839946 Eh
Electronic Energy -1101.85008284 Eh
One Electron Energy -1867.80356900 Eh
Two Electron Energy 765.95348615 Eh
Potential Energy -1006.30780488 Eh
Kinetic Energy 501.95612149 Eh
Virial Ratio 2.00477245
Dispersion correction -0.009180719 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.04578 -23.70772 0.33805
y 10.17530 -9.59811 0.57718
z 1.10575 -0.21039 0.89536
μ [Debye] 2.84078

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35168339 Eh
Final Single Point Energy -504.36086411
CPCM Dielectric -0.02097887 Eh
Nuclear Repulsion 597.49839946 Eh
Dispersion correction -0.009180719 Eh

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