GENERAL INFO

Title: pelargonic-acid_CONF27_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379176
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 0.966146
O1 C11 1.338626
O2 C11 1.199867
C3 H12 1.095150
C3 C4 1.526207
C3 H13 1.094658
C3 C5 1.524364
C4 H14 1.095610
C4 H15 1.094553
C4 C6 1.524546
C5 H17 1.092082
C5 H16 1.096143
C5 C7 1.523989
C6 C8 1.523636
C6 H18 1.095758
C6 H19 1.094127
C7 H21 1.092195
C7 H20 1.093418
C7 C9 1.521549
C8 H22 1.094237
C8 H23 1.094308
C8 C10 1.521843
C9 H24 1.093076
C9 C11 1.506933
C9 H25 1.095342
C10 H27 1.091172
C10 H26 1.091145
C10 H28 1.090211

Total SCF energy

Value Units
Total Energy -504.34452627 Eh
Nuclear Repulsion 617.66404996 Eh
Electronic Energy -1122.00857624 Eh
One Electron Energy -1908.32875137 Eh
Two Electron Energy 786.32017513 Eh
Potential Energy -1006.32867248 Eh
Kinetic Energy 501.98414620 Eh
Virial Ratio 2.00470210
Dispersion correction -0.009575231 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.67461 -16.01345 -0.33883
y 10.59553 -10.47109 0.12444
z -1.22281 0.74072 -0.48209
μ [Debye] 1.53079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34452627 Eh
Final Single Point Energy -504.35410151
Nuclear Repulsion 617.66404996 Eh
Dispersion correction -0.009575231 Eh

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