GENERAL INFO

Title: pelargonic-acid_CONF41_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379156
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 0.966281
O1 C11 1.339586
O2 C11 1.199994
C3 H12 1.094450
C3 C5 1.524165
C3 C4 1.523967
C3 H13 1.095418
C4 H15 1.095335
C4 H14 1.095337
C4 C6 1.523197
C5 C7 1.525466
C5 H17 1.095195
C5 H16 1.094130
C6 H18 1.095314
C6 H19 1.095397
C6 C8 1.523835
C7 H21 1.093445
C7 H20 1.092768
C7 C9 1.533304
C8 H22 1.094132
C8 H23 1.094113
C8 C10 1.522015
C9 H24 1.089764
C9 H25 1.092078
C9 C11 1.503934
C10 H28 1.091151
C10 H26 1.091147
C10 H27 1.090104

Total SCF energy

Value Units
Total Energy -504.34353052 Eh
Nuclear Repulsion 600.32336834 Eh
Electronic Energy -1104.66689887 Eh
One Electron Energy -1873.38455866 Eh
Two Electron Energy 768.71765979 Eh
Potential Energy -1006.32813471 Eh
Kinetic Energy 501.98460418 Eh
Virial Ratio 2.00469920
Dispersion correction -0.009237162 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.71930 -22.66641 0.05289
y 10.84459 -10.15962 0.68497
z 0.24324 -0.58321 -0.33998
μ [Debye] 1.94837

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34353052 Eh
Final Single Point Energy -504.35276769
Nuclear Repulsion 600.32336834 Eh
Dispersion correction -0.009237162 Eh

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