GENERAL INFO

Title: pelargonic-acid_CONF251_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379181
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 1.339219
O1 H29 0.966114
O2 C11 1.199347
C3 H13 1.094751
C3 C5 1.525680
C3 C4 1.524983
C3 H12 1.094767
C4 C6 1.526897
C4 H15 1.094911
C4 H14 1.093350
C5 H16 1.094790
C5 H17 1.095628
C5 C7 1.524026
C6 H19 1.094572
C6 H18 1.094499
C6 C8 1.527428
C7 C9 1.519785
C7 H20 1.093311
C7 H21 1.091450
C8 H22 1.093333
C8 C10 1.522550
C8 H23 1.093118
C9 H25 1.094611
C9 C11 1.504800
C9 H24 1.095249
C10 H28 1.090609
C10 H27 1.091458
C10 H26 1.090144

Total SCF energy

Value Units
Total Energy -504.34259978 Eh
Nuclear Repulsion 618.13400659 Eh
Electronic Energy -1122.47660636 Eh
One Electron Energy -1909.17451002 Eh
Two Electron Energy 786.69790365 Eh
Potential Energy -1006.32997965 Eh
Kinetic Energy 501.98737987 Eh
Virial Ratio 2.00469179
Dispersion correction -0.010058348 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.28844 -17.66403 -0.37559
y 11.71507 -11.24618 0.46889
z 2.03254 -1.84430 0.18824
μ [Debye] 1.60024

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34259978 Eh
Final Single Point Energy -504.35265813
Nuclear Repulsion 618.13400659 Eh
Dispersion correction -0.010058348 Eh

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