GENERAL INFO

Title: pelargonic-acid_CONF236_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379186
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 1.338935
O1 H29 0.966374
O2 C11 1.199866
C3 H12 1.094639
C3 C4 1.523787
C3 C5 1.523342
C3 H13 1.095551
C4 H14 1.094608
C4 C6 1.526729
C4 H15 1.094349
C5 C7 1.522706
C5 H16 1.095086
C5 H17 1.095227
C6 H19 1.094400
C6 H18 1.094449
C6 C8 1.527491
C7 H20 1.093217
C7 H21 1.093718
C7 C9 1.532020
C8 H22 1.093429
C8 C10 1.522526
C8 H23 1.093084
C9 C11 1.503813
C9 H24 1.091315
C9 H25 1.090957
C10 H26 1.090160
C10 H27 1.091656
C10 H28 1.090778

Total SCF energy

Value Units
Total Energy -504.34235943 Eh
Nuclear Repulsion 607.86716596 Eh
Electronic Energy -1112.20952539 Eh
One Electron Energy -1888.46573839 Eh
Two Electron Energy 776.25621300 Eh
Potential Energy -1006.33026023 Eh
Kinetic Energy 501.98790080 Eh
Virial Ratio 2.00469027
Dispersion correction -0.009716542 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.21456 -21.57220 0.64236
y 9.42853 -9.59562 -0.16709
z -1.58386 1.22880 -0.35506
μ [Debye] 1.91330

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34235943 Eh
Final Single Point Energy -504.35207598
Nuclear Repulsion 607.86716596 Eh
Dispersion correction -0.009716542 Eh

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