GENERAL INFO

Title: pelargonic-acid_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379171
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 0.966552
O1 C11 1.338655
O2 C11 1.200166
C3 C4 1.524597
C3 H13 1.093948
C3 H12 1.094589
C3 C5 1.523923
C4 H15 1.095653
C4 H14 1.094542
C4 C6 1.526216
C5 H16 1.095667
C5 C7 1.526754
C5 H17 1.094316
C6 H19 1.094677
C6 H18 1.095571
C6 C8 1.524401
C7 H21 1.092136
C7 H20 1.091918
C7 C9 1.527227
C8 H23 1.094611
C8 H22 1.093065
C8 C10 1.522133
C9 H25 1.091755
C9 H24 1.095264
C9 C11 1.507374
C10 H27 1.091206
C10 H26 1.091219
C10 H28 1.090181

Total SCF energy

Value Units
Total Energy -504.34229164 Eh
Nuclear Repulsion 640.54808003 Eh
Electronic Energy -1144.89037167 Eh
One Electron Energy -1954.01905610 Eh
Two Electron Energy 809.12868443 Eh
Potential Energy -1006.32292203 Eh
Kinetic Energy 501.98063039 Eh
Virial Ratio 2.00470469
Dispersion correction -0.010607067 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.83138 -11.89233 -0.06095
y 8.71413 -8.63411 0.08002
z 2.36270 -1.76877 0.59393
μ [Debye] 1.53116

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34229164 Eh
Final Single Point Energy -504.35289871
Nuclear Repulsion 640.54808003 Eh
Dispersion correction -0.010607067 Eh

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