GENERAL INFO

Title: pelargonic-acid_CONF132_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379202
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 1.341494
O1 H29 0.965949
O2 C11 1.199527
C3 H12 1.094093
C3 C4 1.527386
C3 H13 1.094489
C3 C5 1.526718
C4 C6 1.523928
C4 H15 1.094374
C4 H14 1.094594
C5 H16 1.094152
C5 H17 1.094122
C5 C7 1.523572
C6 H18 1.096064
C6 H19 1.095020
C6 C8 1.523308
C7 H20 1.091458
C7 H21 1.093631
C7 C9 1.528091
C8 H23 1.094265
C8 C10 1.521633
C8 H22 1.094118
C9 H25 1.089965
C9 H24 1.094540
C9 C11 1.506319
C10 H27 1.091256
C10 H28 1.091204
C10 H26 1.090155

Total SCF energy

Value Units
Total Energy -504.34237834 Eh
Nuclear Repulsion 641.89015472 Eh
Electronic Energy -1146.23253306 Eh
One Electron Energy -1956.55415869 Eh
Two Electron Energy 810.32162563 Eh
Potential Energy -1006.32705675 Eh
Kinetic Energy 501.98467841 Eh
Virial Ratio 2.00469676
Dispersion correction -0.010864718 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.37274 -12.92091 0.45183
y 9.64084 -9.25144 0.38940
z -1.41015 0.89526 -0.51489
μ [Debye] 2.00286

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34237834 Eh
Final Single Point Energy -504.35324306
Nuclear Repulsion 641.89015472 Eh
Dispersion correction -0.010864718 Eh

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