GENERAL INFO

Title: pelargonic-acid_CONF237_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379185
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 1.340670
O1 H29 0.966092
O2 C11 1.199641
C3 H12 1.095781
C3 H13 1.092846
C3 C4 1.525419
C3 C5 1.526254
C4 C6 1.526686
C4 H15 1.095883
C4 H14 1.093389
C5 H16 1.094018
C5 C7 1.524655
C5 H17 1.095092
C6 H19 1.094494
C6 C8 1.524373
C6 H18 1.095691
C7 C9 1.531080
C7 H21 1.091984
C7 H20 1.092913
C8 C10 1.521873
C8 H22 1.092878
C8 H23 1.094550
C9 H25 1.090049
C9 H24 1.093414
C9 C11 1.505118
C10 H26 1.091315
C10 H27 1.091249
C10 H28 1.090149

Total SCF energy

Value Units
Total Energy -504.34183190 Eh
Nuclear Repulsion 614.85683809 Eh
Electronic Energy -1119.19866999 Eh
One Electron Energy -1902.50546427 Eh
Two Electron Energy 783.30679428 Eh
Potential Energy -1006.32703840 Eh
Kinetic Energy 501.98520649 Eh
Virial Ratio 2.00469461
Dispersion correction -0.009917839 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.60921 -21.21528 0.39394
y 9.17657 -9.04971 0.12686
z -1.25244 0.62856 -0.62388
μ [Debye] 1.90296

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.3418319 Eh
Final Single Point Energy -504.35174974
Nuclear Repulsion 614.85683809 Eh
Dispersion correction -0.009917839 Eh

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