GENERAL INFO

Title: pelargonic-acid_CONF317_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379162
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 0.966273
O1 C11 1.339928
O2 C11 1.199740
C3 H13 1.094812
C3 C5 1.525338
C3 C4 1.527145
C3 H12 1.093723
C4 H14 1.094509
C4 H15 1.094353
C4 C6 1.526781
C5 H17 1.094713
C5 H16 1.094618
C5 C7 1.526094
C6 H19 1.094478
C6 H18 1.094878
C6 C8 1.523888
C7 H20 1.092328
C7 H21 1.093809
C7 C9 1.533441
C8 H22 1.093790
C8 H23 1.094523
C8 C10 1.522202
C9 C11 1.504169
C9 H24 1.089256
C9 H25 1.092645
C10 H27 1.091196
C10 H26 1.090121
C10 H28 1.091319

Total SCF energy

Value Units
Total Energy -504.34123792 Eh
Nuclear Repulsion 620.48614661 Eh
Electronic Energy -1124.82738453 Eh
One Electron Energy -1913.68114843 Eh
Two Electron Energy 788.85376390 Eh
Potential Energy -1006.32227643 Eh
Kinetic Energy 501.98103851 Eh
Virial Ratio 2.00470177
Dispersion correction -0.010224173 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.88219 -19.40308 0.47911
y 9.87541 -9.78002 0.09539
z -1.46290 0.88053 -0.58237
μ [Debye] 1.93211

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34123792 Eh
Final Single Point Energy -504.35146209
Nuclear Repulsion 620.48614661 Eh
Dispersion correction -0.010224173 Eh

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