GENERAL INFO

Title: pelargonic-acid_CONF250_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379182
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 H29 0.966141
O1 C11 1.340462
O2 C11 1.199816
C3 H12 1.093902
C3 C5 1.526917
C3 H13 1.094542
C3 C4 1.525028
C4 C6 1.526168
C4 H15 1.094905
C4 H14 1.095171
C5 H16 1.094129
C5 C7 1.526423
C5 H17 1.094065
C6 H19 1.095644
C6 H18 1.094448
C6 C8 1.524507
C7 H20 1.092020
C7 H21 1.093011
C7 C9 1.532258
C8 C10 1.521948
C8 H23 1.093220
C8 H22 1.094739
C9 H25 1.092591
C9 H24 1.090419
C9 C11 1.503247
C10 H26 1.091291
C10 H28 1.090107
C10 H27 1.091267

Total SCF energy

Value Units
Total Energy -504.34153569 Eh
Nuclear Repulsion 627.46590206 Eh
Electronic Energy -1131.80743775 Eh
One Electron Energy -1927.63237800 Eh
Two Electron Energy 795.82494025 Eh
Potential Energy -1006.32598566 Eh
Kinetic Energy 501.98444997 Eh
Virial Ratio 2.00469554
Dispersion correction -0.010396473 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.51543 -16.84563 0.66980
y 10.76301 -10.41705 0.34596
z 2.10021 -2.41180 -0.31158
μ [Debye] 2.07340

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34153569 Eh
Final Single Point Energy -504.35193217
Nuclear Repulsion 627.46590206 Eh
Dispersion correction -0.010396473 Eh

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