GENERAL INFO

Title: pelargonic-acid_CONF48_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379154
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 1.340431
O1 H29 0.966109
O2 C11 1.199222
C3 H12 1.095646
C3 C4 1.525674
C3 C5 1.524246
C3 H13 1.094504
C4 C6 1.524349
C4 H15 1.094427
C4 H14 1.095449
C5 H16 1.095565
C5 C7 1.523774
C5 H17 1.094016
C6 H18 1.096041
C6 H19 1.094411
C6 C8 1.523808
C7 H21 1.093416
C7 H20 1.092370
C7 C9 1.529026
C8 H23 1.094203
C8 C10 1.521798
C8 H22 1.094268
C9 C11 1.505337
C9 H25 1.090042
C9 H24 1.094107
C10 H27 1.091291
C10 H26 1.091192
C10 H28 1.090151

Total SCF energy

Value Units
Total Energy -504.34340523 Eh
Nuclear Repulsion 616.44435988 Eh
Electronic Energy -1120.78776512 Eh
One Electron Energy -1905.70933425 Eh
Two Electron Energy 784.92156914 Eh
Potential Energy -1006.32937810 Eh
Kinetic Energy 501.98597287 Eh
Virial Ratio 2.00469621
Dispersion correction -0.009709707 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.87310 -18.02886 -0.15576
y 10.35426 -9.60727 0.74698
z 3.05510 -3.14336 -0.08826
μ [Debye] 1.95245

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34340523 Eh
Final Single Point Energy -504.35311494
Nuclear Repulsion 616.44435988 Eh
Dispersion correction -0.009709707 Eh

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