GENERAL INFO

Title: pelargonic-acid_CONF118_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379209
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 1.338874
O1 H29 0.966101
O2 C11 1.199449
C3 C4 1.524877
C3 H12 1.094448
C3 H13 1.095384
C3 C5 1.525681
C4 C6 1.524871
C4 H14 1.096360
C4 H15 1.092910
C5 C7 1.524505
C5 H17 1.094848
C5 H16 1.095757
C6 C8 1.526591
C6 H18 1.095663
C6 H19 1.094591
C7 H21 1.093286
C7 H20 1.091510
C7 C9 1.519763
C8 H23 1.093191
C8 H22 1.094414
C8 C10 1.522888
C9 H25 1.095247
C9 C11 1.505147
C9 H24 1.094721
C10 H28 1.090218
C10 H26 1.091580
C10 H27 1.090220

Total SCF energy

Value Units
Total Energy -504.34359231 Eh
Nuclear Repulsion 609.92335278 Eh
Electronic Energy -1114.26694509 Eh
One Electron Energy -1892.75293735 Eh
Two Electron Energy 778.48599226 Eh
Potential Energy -1006.32659504 Eh
Kinetic Energy 501.98300273 Eh
Virial Ratio 2.00470253
Dispersion correction -0.009496285 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.03021 -18.35460 -0.32439
y 11.65356 -11.26799 0.38557
z 1.72961 -1.35142 0.37819
μ [Debye] 1.60138

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34359231 Eh
Final Single Point Energy -504.3530886
Nuclear Repulsion 609.92335278 Eh
Dispersion correction -0.009496285 Eh

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