GENERAL INFO

Title: pelargonic-acid_CONF285_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379170
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 0.966174
O1 C11 1.339392
O2 C11 1.199261
C3 H12 1.095941
C3 C4 1.526646
C3 C5 1.525204
C3 H13 1.093746
C4 H14 1.094514
C4 H15 1.094926
C4 C6 1.525293
C5 H16 1.096134
C5 C7 1.526066
C5 H17 1.092696
C6 H19 1.094518
C6 C8 1.526253
C6 H18 1.095017
C7 H20 1.093183
C7 H21 1.091521
C7 C9 1.520975
C8 C10 1.523141
C8 H22 1.093090
C8 H23 1.094546
C9 H24 1.095789
C9 H25 1.093305
C9 C11 1.505535
C10 H26 1.090204
C10 H28 1.091690
C10 H27 1.090307

Total SCF energy

Value Units
Total Energy -504.34225226 Eh
Nuclear Repulsion 608.95720163 Eh
Electronic Energy -1113.29945389 Eh
One Electron Energy -1890.73840367 Eh
Two Electron Energy 777.43894978 Eh
Potential Energy -1006.32663459 Eh
Kinetic Energy 501.98438233 Eh
Virial Ratio 2.00469710
Dispersion correction -0.009719750 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.45646 -22.97012 0.48635
y 7.87036 -8.27396 -0.40360
z 1.84721 -1.66573 0.18147
μ [Debye] 1.67133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34225226 Eh
Final Single Point Energy -504.35197201
Nuclear Repulsion 608.95720163 Eh
Dispersion correction -0.009719750 Eh

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