GENERAL INFO

Title: pelargonic-acid_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379038
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 0.969974
O1 C11 1.331869
O2 C11 1.209145
C3 H12 1.095396
C3 C5 1.525560
C3 C4 1.524420
C3 H13 1.094234
C4 C6 1.523532
C4 H14 1.094330
C4 H15 1.095668
C5 C7 1.524780
C5 H17 1.094985
C5 H16 1.093486
C6 H18 1.095528
C6 H19 1.095484
C6 C8 1.523017
C7 C9 1.522575
C7 H21 1.091326
C7 H20 1.093186
C8 C10 1.521593
C8 H23 1.094145
C8 H22 1.094189
C9 H25 1.091260
C9 H24 1.095522
C9 C11 1.502006
C10 H28 1.091750
C10 H26 1.090749
C10 H27 1.091680

Solvation input

CPCM Dielectric -0.02089813Eh

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 -504.35239562 Eh
Nuclear Repulsion 608.11753356 Eh
Electronic Energy -1112.46992918 Eh
One Electron Energy -1889.34403863 Eh
Two Electron Energy 776.87410945 Eh
Potential Energy -1006.30443795 Eh
Kinetic Energy 501.95204234 Eh
Virial Ratio 2.00478204
Dispersion correction -0.009489975 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.20296 -22.64887 -0.44590
y 9.41760 -8.49045 0.92715
z -0.70731 0.68450 -0.02282
μ [Debye] 2.61565

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35239562 Eh
Final Single Point Energy -504.36188559
CPCM Dielectric -0.02089813 Eh
Nuclear Repulsion 608.11753356 Eh
Dispersion correction -0.009489975 Eh

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