GENERAL INFO

Title: pelargonic-acid_CONF288_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379027
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 0.970049
O1 C11 1.332460
O2 C11 1.209788
C3 C4 1.528629
C3 H13 1.093325
C3 C5 1.525880
C3 H12 1.094395
C4 H14 1.094407
C4 H15 1.093587
C4 C6 1.526591
C5 H17 1.095192
C5 C7 1.523940
C5 H16 1.094088
C6 H18 1.094661
C6 H19 1.095475
C6 C8 1.523731
C7 H21 1.091495
C7 H20 1.092756
C7 C9 1.529814
C8 H23 1.093552
C8 C10 1.521392
C8 H22 1.094643
C9 H25 1.093628
C9 H24 1.089868
C9 C11 1.501092
C10 H27 1.091583
C10 H26 1.091558
C10 H28 1.090849

Solvation input

CPCM Dielectric -0.02104873Eh

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 -504.34998305 Eh
Nuclear Repulsion 648.95908746 Eh
Electronic Energy -1153.30907051 Eh
One Electron Energy -1970.76193498 Eh
Two Electron Energy 817.45286448 Eh
Potential Energy -1006.29784316 Eh
Kinetic Energy 501.94786012 Eh
Virial Ratio 2.00478560
Dispersion correction -0.011321095 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.06591 -11.88735 0.17856
y 9.91029 -9.35031 0.55998
z 1.91569 -0.96290 0.95279
μ [Debye] 2.84552

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34998305 Eh
Final Single Point Energy -504.36130414
CPCM Dielectric -0.02104873 Eh
Nuclear Repulsion 648.95908746 Eh
Dispersion correction -0.011321095 Eh

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