GENERAL INFO

Title: pelargonic-acid_CONF144_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379200
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 1.340416
O1 H29 0.966213
O2 C11 1.200349
C3 H13 1.096388
C3 C5 1.524703
C3 C4 1.525019
C3 H12 1.092791
C4 C6 1.526428
C4 H14 1.095267
C4 H15 1.094620
C5 H17 1.095030
C5 H16 1.094275
C5 C7 1.526145
C6 H19 1.095788
C6 H18 1.094657
C6 C8 1.524380
C7 H21 1.093286
C7 H20 1.091795
C7 C9 1.533104
C8 C10 1.522279
C8 H22 1.094303
C8 H23 1.092869
C9 C11 1.504000
C9 H25 1.088999
C9 H24 1.093091
C10 H27 1.091343
C10 H26 1.091279
C10 H28 1.090116

Total SCF energy

Value Units
Total Energy -504.34256258 Eh
Nuclear Repulsion 631.58943389 Eh
Electronic Energy -1135.93199647 Eh
One Electron Energy -1936.11975481 Eh
Two Electron Energy 800.18775834 Eh
Potential Energy -1006.32176911 Eh
Kinetic Energy 501.97920653 Eh
Virial Ratio 2.00470808
Dispersion correction -0.010384702 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.52940 -15.05136 -0.52197
y 9.66676 -9.20613 0.46063
z 2.73503 -2.65080 0.08424
μ [Debye] 1.78239

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34256258 Eh
Final Single Point Energy -504.35294728
Nuclear Repulsion 631.58943389 Eh
Dispersion correction -0.010384702 Eh

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