GENERAL INFO

Title: pelargonic-acid_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379122
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 1.329085
O1 H29 0.970259
O2 C11 1.207860
C3 H13 1.095979
C3 C4 1.523641
C3 H12 1.094815
C3 C5 1.524455
C4 H15 1.095740
C4 C6 1.523242
C4 H14 1.095762
C5 C7 1.526614
C5 H17 1.095466
C5 H16 1.094568
C6 H19 1.095819
C6 C8 1.523464
C6 H18 1.095908
C7 H21 1.093311
C7 H20 1.092063
C7 C9 1.524953
C8 H22 1.094686
C8 H23 1.094613
C8 C10 1.520942
C9 H25 1.090345
C9 H24 1.095895
C9 C11 1.503651
C10 H28 1.091223
C10 H26 1.092042
C10 H27 1.092140

Solvation input

CPCM Dielectric -0.01725370Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -504.35976051 Eh
Nuclear Repulsion 615.05854807 Eh
Electronic Energy -1119.41830858 Eh
One Electron Energy -1903.09217733 Eh
Two Electron Energy 783.67386875 Eh
Potential Energy -1006.30720318 Eh
Kinetic Energy 501.94744267 Eh
Virial Ratio 2.00480592
Dispersion correction -0.009608781 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.04536 -18.66558 0.37978
y 9.50693 -9.64244 -0.13551
z 3.06723 -2.24732 0.81991
μ [Debye] 2.32245

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35976051 Eh
Final Single Point Energy -504.36936929
CPCM Dielectric -0.0172537 Eh
Nuclear Repulsion 615.05854807 Eh
Dispersion correction -0.009608781 Eh

Report data Creative Commons License
This HTML file Creative Commons License