GENERAL INFO

Title: pelargonic-acid_CONF429_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379006
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 0.970146
O1 C11 1.331052
O2 C11 1.210646
C3 H12 1.095819
C3 C5 1.526064
C3 C4 1.524645
C3 H13 1.093585
C4 C6 1.527217
C4 H15 1.094898
C4 H14 1.093352
C5 H17 1.094911
C5 H16 1.093915
C5 C7 1.524066
C6 C8 1.526841
C6 H18 1.094602
C6 H19 1.094608
C7 C9 1.533229
C7 H20 1.093637
C7 H21 1.092185
C8 H23 1.093441
C8 C10 1.521837
C8 H22 1.093323
C9 H25 1.090888
C9 H24 1.090639
C9 C11 1.499177
C10 H28 1.090861
C10 H27 1.092197
C10 H26 1.091101

Solvation input

CPCM Dielectric -0.02107633Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -504.34950928 Eh
Nuclear Repulsion 613.37414006 Eh
Electronic Energy -1117.72364934 Eh
One Electron Energy -1899.57382352 Eh
Two Electron Energy 781.85017417 Eh
Potential Energy -1006.29761816 Eh
Kinetic Energy 501.94810888 Eh
Virial Ratio 2.00478416
Dispersion correction -0.009976919 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.64516 -20.56366 0.08150
y 11.50000 -11.00284 0.49716
z 2.23923 -1.26107 0.97815
μ [Debye] 2.79667

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34950928 Eh
Final Single Point Energy -504.3594862
CPCM Dielectric -0.02107633 Eh
Nuclear Repulsion 613.37414006 Eh
Dispersion correction -0.009976919 Eh

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