GENERAL INFO

Title: pelargonic-acid_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379168
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 1.339089
O1 H29 0.966231
O2 C11 1.199838
C3 H12 1.095694
C3 C4 1.525724
C3 C5 1.524223
C3 H13 1.094269
C4 C6 1.524471
C4 H15 1.094495
C4 H14 1.095369
C5 C7 1.524259
C5 H17 1.094655
C5 H16 1.093501
C6 H18 1.095955
C6 C8 1.523722
C6 H19 1.094444
C7 H21 1.093567
C7 H20 1.092305
C7 C9 1.521484
C8 H23 1.094199
C8 C10 1.521926
C8 H22 1.094196
C9 H24 1.095493
C9 C11 1.506712
C9 H25 1.093097
C10 H26 1.090195
C10 H27 1.091275
C10 H28 1.091202

Total SCF energy

Value Units
Total Energy -504.34457462 Eh
Nuclear Repulsion 613.63516634 Eh
Electronic Energy -1117.97974096 Eh
One Electron Energy -1900.23148961 Eh
Two Electron Energy 782.25174865 Eh
Potential Energy -1006.32721372 Eh
Kinetic Energy 501.98263910 Eh
Virial Ratio 2.00470521
Dispersion correction -0.009521897 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.56712 -18.62889 -0.06177
y 9.80029 -9.88843 -0.08815
z 3.69070 -3.13017 0.56054
μ [Debye] 1.45080

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34457462 Eh
Final Single Point Energy -504.35409652
Nuclear Repulsion 613.63516634 Eh
Dispersion correction -0.009521897 Eh

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