GENERAL INFO

Title: pelargonic-acid_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379042
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 0.970054
O1 C11 1.331191
O2 C11 1.210905
C3 C4 1.523433
C3 H12 1.094193
C3 C5 1.525894
C3 H13 1.094252
C4 H14 1.095277
C4 C6 1.523174
C4 H15 1.093215
C5 H16 1.094205
C5 H17 1.094240
C5 C7 1.527264
C6 H19 1.095387
C6 C8 1.522573
C6 H18 1.095621
C7 H21 1.091129
C7 H20 1.091500
C7 C9 1.531712
C8 H22 1.094239
C8 C10 1.521033
C8 H23 1.094120
C9 H25 1.095120
C9 C11 1.501385
C9 H24 1.090431
C10 H28 1.091466
C10 H26 1.091512
C10 H27 1.090747

Solvation input

CPCM Dielectric -0.02085048Eh

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 -504.34939687 Eh
Nuclear Repulsion 647.94572159 Eh
Electronic Energy -1152.29511845 Eh
One Electron Energy -1968.81431823 Eh
Two Electron Energy 816.51919978 Eh
Potential Energy -1006.29899229 Eh
Kinetic Energy 501.94959542 Eh
Virial Ratio 2.00478096
Dispersion correction -0.011241341 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.22283 -11.26923 -0.04639
y 8.16023 -7.77782 0.38241
z 3.18033 -2.09328 1.08706
μ [Debye] 2.93143

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.34939687 Eh
Final Single Point Energy -504.36063821
CPCM Dielectric -0.02085048 Eh
Nuclear Repulsion 647.94572159 Eh
Dispersion correction -0.011241341 Eh

Report data Creative Commons License
This HTML file Creative Commons License