GENERAL INFO

Title: pelargonic-acid_CONF275_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379173
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 0.966059
O1 C11 1.339601
O2 C11 1.199424
C3 H12 1.095198
C3 C4 1.524205
C3 C5 1.524489
C3 H13 1.095240
C4 H15 1.094522
C4 H14 1.094563
C4 C6 1.526826
C5 H16 1.095721
C5 C7 1.525654
C5 H17 1.094094
C6 H19 1.094540
C6 H18 1.094508
C6 C8 1.527343
C7 H21 1.091524
C7 C9 1.520886
C7 H20 1.093045
C8 H23 1.093050
C8 H22 1.093410
C8 C10 1.522512
C9 H24 1.095775
C9 H25 1.093378
C9 C11 1.505390
C10 H28 1.090181
C10 H27 1.090845
C10 H26 1.091648

Total SCF energy

Value Units
Total Energy -504.34255326 Eh
Nuclear Repulsion 616.02268821 Eh
Electronic Energy -1120.36524147 Eh
One Electron Energy -1904.85207260 Eh
Two Electron Energy 784.48683112 Eh
Potential Energy -1006.32524944 Eh
Kinetic Energy 501.98269618 Eh
Virial Ratio 2.00470107
Dispersion correction -0.009980886 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.99048 -19.67885 0.31163
y 10.91578 -10.80376 0.11202
z 0.49208 0.11010 0.60218
μ [Debye] 1.74680

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34255326 Eh
Final Single Point Energy -504.35253415
Nuclear Repulsion 616.02268821 Eh
Dispersion correction -0.009980886 Eh

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