GENERAL INFO

Title: pelargonic-acid_CONF73_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379147
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 1.338424
O1 H29 0.966215
O2 C11 1.200908
C3 C4 1.529288
C3 H13 1.093413
C3 C5 1.526336
C3 H12 1.094705
C4 H14 1.094499
C4 H15 1.093767
C4 C6 1.526692
C5 H17 1.092954
C5 C7 1.524237
C5 H16 1.094977
C6 H18 1.094708
C6 H19 1.094505
C6 C8 1.523966
C7 H21 1.091444
C7 H20 1.093908
C7 C9 1.521012
C8 C10 1.522294
C8 H23 1.093743
C8 H22 1.094846
C9 C11 1.507289
C9 H25 1.095459
C9 H24 1.093359
C10 H26 1.091096
C10 H27 1.091321
C10 H28 1.090395

Total SCF energy

Value Units
Total Energy -504.34304704 Eh
Nuclear Repulsion 647.70125816 Eh
Electronic Energy -1152.04430520 Eh
One Electron Energy -1968.52066137 Eh
Two Electron Energy 816.47635617 Eh
Potential Energy -1006.32110917 Eh
Kinetic Energy 501.97806213 Eh
Virial Ratio 2.00471133
Dispersion correction -0.011225060 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.00884 -11.62786 -0.61902
y 10.16776 -10.11600 0.05176
z -0.87786 0.69521 -0.18265
μ [Debye] 1.64577

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34304704 Eh
Final Single Point Energy -504.3542721
Nuclear Repulsion 647.70125816 Eh
Dispersion correction -0.011225060 Eh

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