GENERAL INFO

Title: pelargonic-acid_CONF307_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379021
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 1.332118
O1 H29 0.970134
O2 C11 1.209784
C3 H13 1.095176
C3 C4 1.525803
C3 H12 1.094610
C3 C5 1.523093
C4 H14 1.093807
C4 H15 1.094747
C4 C6 1.527713
C5 H17 1.095326
C5 C7 1.523491
C5 H16 1.094526
C6 H18 1.094769
C6 H19 1.093783
C6 C8 1.526715
C7 H20 1.092787
C7 H21 1.093243
C7 C9 1.521949
C8 H23 1.093240
C8 H22 1.094176
C8 C10 1.522361
C9 H24 1.091362
C9 H25 1.095666
C9 C11 1.502069
C10 H28 1.092379
C10 H26 1.091240
C10 H27 1.090922

Solvation input

CPCM Dielectric -0.02090448Eh

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 -504.35068788 Eh
Nuclear Repulsion 628.43289090 Eh
Electronic Energy -1132.78357878 Eh
One Electron Energy -1929.94323519 Eh
Two Electron Energy 797.15965641 Eh
Potential Energy -1006.29524254 Eh
Kinetic Energy 501.94455465 Eh
Virial Ratio 2.00479362
Dispersion correction -0.010520773 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.50681 -19.18602 0.32079
y 7.05011 -7.92718 -0.87707
z -3.96982 3.53894 -0.43089
μ [Debye] 2.61426

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35068788 Eh
Final Single Point Energy -504.36120866
CPCM Dielectric -0.02090448 Eh
Nuclear Repulsion 628.4328909 Eh
Dispersion correction -0.010520773 Eh

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