GENERAL INFO

Title: pelargonic-acid_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379149
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 1.338338
O1 H29 0.966525
O2 C11 1.201069
C3 H13 1.094568
C3 C4 1.523830
C3 H12 1.095550
C3 C5 1.526048
C4 C6 1.523045
C4 H15 1.095837
C4 H14 1.092149
C5 H17 1.094368
C5 H16 1.094758
C5 C7 1.527831
C6 H18 1.095950
C6 C8 1.523479
C6 H19 1.095588
C7 H20 1.091706
C7 H21 1.092164
C7 C9 1.527444
C8 C10 1.521921
C8 H23 1.093962
C8 H22 1.094372
C9 C11 1.506605
C9 H24 1.095448
C9 H25 1.091630
C10 H26 1.091519
C10 H28 1.091422
C10 H27 1.090352

Total SCF energy

Value Units
Total Energy -504.34266453 Eh
Nuclear Repulsion 645.17835175 Eh
Electronic Energy -1149.52101627 Eh
One Electron Energy -1963.39788847 Eh
Two Electron Energy 813.87687220 Eh
Potential Energy -1006.32008438 Eh
Kinetic Energy 501.97741985 Eh
Virial Ratio 2.00471185
Dispersion correction -0.010945319 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.07892 -11.53743 -0.45851
y 8.59929 -8.48867 0.11063
z 0.32662 0.06530 0.39192
μ [Debye] 1.55874

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34266453 Eh
Final Single Point Energy -504.35360985
Nuclear Repulsion 645.17835175 Eh
Dispersion correction -0.010945319 Eh

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