GENERAL INFO

Title: pelargonic-acid_CONF262_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379178
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 1.340024
O1 H29 0.966100
O2 C11 1.199602
C3 C4 1.526240
C3 H12 1.095318
C3 C5 1.524333
C3 H13 1.094398
C4 H15 1.093164
C4 C6 1.524348
C4 H14 1.095873
C5 C7 1.523320
C5 H16 1.095667
C5 H17 1.093873
C6 H18 1.095945
C6 H19 1.093408
C6 C8 1.526738
C7 H20 1.092636
C7 H21 1.093990
C7 C9 1.531232
C8 C10 1.522924
C8 H22 1.094379
C8 H23 1.093027
C9 C11 1.504198
C9 H24 1.090027
C9 H25 1.093327
C10 H28 1.090201
C10 H26 1.090187
C10 H27 1.091624

Total SCF energy

Value Units
Total Energy -504.34215911 Eh
Nuclear Repulsion 603.17411206 Eh
Electronic Energy -1107.51627117 Eh
One Electron Energy -1879.07665362 Eh
Two Electron Energy 771.56038245 Eh
Potential Energy -1006.32905280 Eh
Kinetic Energy 501.98689370 Eh
Virial Ratio 2.00469189
Dispersion correction -0.009474797 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.81512 -23.53926 0.27586
y 9.95055 -9.26258 0.68797
z 1.86812 -1.54727 0.32085
μ [Debye] 2.05297

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34215911 Eh
Final Single Point Energy -504.35163391
Nuclear Repulsion 603.17411206 Eh
Dispersion correction -0.009474797 Eh

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