GENERAL INFO

Title: pelargonic-acid_CONF272_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379174
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 1.339358
O1 H29 0.966881
O2 C11 1.200336
C3 H13 1.094209
C3 C4 1.526774
C3 C5 1.524982
C3 H12 1.094903
C4 C6 1.528859
C4 H14 1.093468
C4 H15 1.094388
C5 H16 1.093815
C5 H17 1.094274
C5 C7 1.526397
C6 H18 1.094456
C6 H19 1.093475
C6 C8 1.527288
C7 H20 1.093300
C7 H21 1.091267
C7 C9 1.528374
C8 H23 1.093092
C8 H22 1.093912
C8 C10 1.523236
C9 H24 1.089492
C9 H25 1.094185
C9 C11 1.506697
C10 H28 1.091586
C10 H27 1.090105
C10 H26 1.090686

Total SCF energy

Value Units
Total Energy -504.34084717 Eh
Nuclear Repulsion 659.72225338 Eh
Electronic Energy -1164.06310055 Eh
One Electron Energy -1992.28720926 Eh
Two Electron Energy 828.22410872 Eh
Potential Energy -1006.31921813 Eh
Kinetic Energy 501.97837096 Eh
Virial Ratio 2.00470633
Dispersion correction -0.012016706 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.06864 -10.78590 0.28274
y 9.25494 -9.12096 0.13398
z -2.09364 1.56716 -0.52648
μ [Debye] 1.55668

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34084717 Eh
Final Single Point Energy -504.35286388
Nuclear Repulsion 659.72225338 Eh
Dispersion correction -0.012016706 Eh

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