GENERAL INFO

Title: pelargonic-acid_CONF503_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379001
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 0.969923
O1 C11 1.332766
O2 C11 1.209222
C3 H12 1.093629
C3 C4 1.525529
C3 H13 1.095302
C3 C5 1.522391
C4 H15 1.093921
C4 H14 1.095967
C4 C6 1.533978
C5 C7 1.523078
C5 H16 1.095357
C5 H17 1.095272
C6 H18 1.093103
C6 C8 1.526780
C6 H19 1.095396
C7 H20 1.093380
C7 H21 1.093137
C7 C9 1.519505
C8 H22 1.093745
C8 C10 1.521119
C8 H23 1.094418
C9 H24 1.095001
C9 C11 1.499616
C9 H25 1.094285
C10 H26 1.091065
C10 H27 1.090762
C10 H28 1.091858

Solvation input

CPCM Dielectric -0.02122158Eh

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 -504.34949405 Eh
Nuclear Repulsion 606.51272303 Eh
Electronic Energy -1110.86221708 Eh
One Electron Energy -1886.01274252 Eh
Two Electron Energy 775.15052544 Eh
Potential Energy -1006.29727883 Eh
Kinetic Energy 501.94778479 Eh
Virial Ratio 2.00478478
Dispersion correction -0.009647057 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.81543 -21.12083 -0.30540
y 11.03742 -10.36990 0.66751
z -1.47401 0.72724 -0.74677
μ [Debye] 2.66163

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34949405 Eh
Final Single Point Energy -504.35914111
CPCM Dielectric -0.02122158 Eh
Nuclear Repulsion 606.51272303 Eh
Dispersion correction -0.009647057 Eh

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