GENERAL INFO

Title: pelargonic-acid_CONF271_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379175
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 0.966057
O1 C11 1.339541
O2 C11 1.199470
C3 C5 1.526173
C3 H12 1.094354
C3 C4 1.528576
C3 H13 1.093418
C4 H15 1.093516
C4 H14 1.094421
C4 C6 1.526908
C5 H17 1.095284
C5 C7 1.524187
C5 H16 1.094733
C6 H18 1.094440
C6 H19 1.095516
C6 C8 1.524696
C7 H20 1.093270
C7 H21 1.091948
C7 C9 1.520045
C8 H22 1.094679
C8 H23 1.093611
C8 C10 1.522362
C9 H25 1.094513
C9 H24 1.095332
C9 C11 1.505471
C10 H28 1.091229
C10 H26 1.090275
C10 H27 1.091384

Total SCF energy

Value Units
Total Energy -504.34288323 Eh
Nuclear Repulsion 623.37673766 Eh
Electronic Energy -1127.71962090 Eh
One Electron Energy -1919.61069242 Eh
Two Electron Energy 791.89107152 Eh
Potential Energy -1006.32130473 Eh
Kinetic Energy 501.97842150 Eh
Virial Ratio 2.00471029
Dispersion correction -0.010292661 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.57920 -18.52476 0.05444
y 10.52500 -10.44968 0.07533
z -2.62020 2.01212 -0.60808
μ [Debye] 1.56357

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34288323 Eh
Final Single Point Energy -504.3531759
Nuclear Repulsion 623.37673766 Eh
Dispersion correction -0.010292661 Eh

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