GENERAL INFO

Title: pelargonic-acid_CONF154_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379048
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 1.332189
O1 H29 0.969843
O2 C11 1.210188
C3 H12 1.094326
C3 C5 1.525526
C3 H13 1.094660
C3 C4 1.526075
C4 H14 1.094535
C4 C6 1.525494
C4 H15 1.094905
C5 C7 1.524496
C5 H17 1.095758
C5 H16 1.094126
C6 H19 1.095732
C6 H18 1.094664
C6 C8 1.524359
C7 H20 1.092684
C7 C9 1.531339
C7 H21 1.091813
C8 H23 1.093162
C8 C10 1.521141
C8 H22 1.094638
C9 H25 1.093050
C9 C11 1.500869
C9 H24 1.089932
C10 H28 1.091807
C10 H27 1.090763
C10 H26 1.091769

Solvation input

CPCM Dielectric -0.02116231Eh

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 -504.35047044 Eh
Nuclear Repulsion 620.66965651 Eh
Electronic Energy -1125.02012695 Eh
One Electron Energy -1914.23354104 Eh
Two Electron Energy 789.21341408 Eh
Potential Energy -1006.29812882 Eh
Kinetic Energy 501.94765838 Eh
Virial Ratio 2.00478698
Dispersion correction -0.010075205 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.36371 -19.65832 0.70539
y 8.42391 -8.73312 -0.30921
z 4.46361 -3.67538 0.78824
μ [Debye] 2.80118

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35047044 Eh
Final Single Point Energy -504.36054564
CPCM Dielectric -0.02116231 Eh
Nuclear Repulsion 620.66965651 Eh
Dispersion correction -0.010075205 Eh

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