GENERAL INFO

Title: pelargonic-acid_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379212
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 0.965727
O1 C11 1.339658
O2 C11 1.199477
C3 H13 1.094810
C3 C5 1.524414
C3 C4 1.523460
C3 H12 1.095681
C4 H14 1.095350
C4 H15 1.095352
C4 C6 1.522998
C5 H16 1.095757
C5 C7 1.526047
C5 H17 1.094009
C6 H18 1.095564
C6 H19 1.095445
C6 C8 1.523544
C7 H20 1.093193
C7 H21 1.091543
C7 C9 1.520597
C8 H23 1.094157
C8 H22 1.094141
C8 C10 1.521807
C9 H24 1.095663
C9 C11 1.505358
C9 H25 1.093482
C10 H26 1.091287
C10 H28 1.091155
C10 H27 1.090116

Total SCF energy

Value Units
Total Energy -504.34488107 Eh
Nuclear Repulsion 600.07057156 Eh
Electronic Energy -1104.41545263 Eh
One Electron Energy -1872.94954829 Eh
Two Electron Energy 768.53409566 Eh
Potential Energy -1006.33036511 Eh
Kinetic Energy 501.98548404 Eh
Virial Ratio 2.00470013
Dispersion correction -0.009140869 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.28732 -22.81581 0.47151
y 9.79964 -9.94555 -0.14591
z 1.68887 -1.25354 0.43533
μ [Debye] 1.67280

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34488107 Eh
Final Single Point Energy -504.35402194
Nuclear Repulsion 600.07057156 Eh
Dispersion correction -0.009140869 Eh

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