GENERAL INFO

Title: pelargonic-acid_CONF136_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379201
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 0.966245
O1 C11 1.338998
O2 C11 1.199415
C3 H12 1.094372
C3 C5 1.523391
C3 C4 1.526690
C3 H13 1.094305
C4 C6 1.526908
C4 H14 1.094351
C4 H15 1.094477
C5 H16 1.095035
C5 C7 1.523577
C5 H17 1.095927
C6 H19 1.094777
C6 H18 1.094562
C6 C8 1.523317
C7 H21 1.092689
C7 H20 1.092731
C7 C9 1.519248
C8 C10 1.521541
C8 H23 1.093645
C8 H22 1.094519
C9 H24 1.094863
C9 H25 1.094956
C9 C11 1.505464
C10 H26 1.091174
C10 H28 1.091354
C10 H27 1.090089

Total SCF energy

Value Units
Total Energy -504.34365868 Eh
Nuclear Repulsion 611.89258713 Eh
Electronic Energy -1116.23624581 Eh
One Electron Energy -1896.61773513 Eh
Two Electron Energy 780.38148932 Eh
Potential Energy -1006.33261250 Eh
Kinetic Energy 501.98895382 Eh
Virial Ratio 2.00469075
Dispersion correction -0.009734874 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.81206 -20.59157 0.22049
y 10.20501 -10.20866 -0.00365
z 2.07287 -1.49109 0.58178
μ [Debye] 1.58142

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34365868 Eh
Final Single Point Energy -504.35339355
Nuclear Repulsion 611.89258713 Eh
Dispersion correction -0.009734874 Eh

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