GENERAL INFO

Title: pelargonic-acid_CONF64_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379073
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 0.970589
O1 C11 1.328836
O2 C11 1.208383
C3 H13 1.094637
C3 C4 1.526682
C3 C5 1.524624
C3 H12 1.095083
C4 H15 1.095771
C4 H14 1.094843
C4 C6 1.524744
C5 H16 1.094609
C5 H17 1.094746
C5 C7 1.526453
C6 C8 1.523879
C6 H19 1.096186
C6 H18 1.094540
C7 H20 1.092957
C7 H21 1.092356
C7 C9 1.531338
C8 H22 1.094564
C8 H23 1.094581
C8 C10 1.521447
C9 H25 1.093315
C9 C11 1.502959
C9 H24 1.089341
C10 H27 1.091944
C10 H28 1.091148
C10 H26 1.091959

Solvation input

CPCM Dielectric -0.01722268Eh

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 -504.35825030 Eh
Nuclear Repulsion 635.04187182 Eh
Electronic Energy -1139.40012212 Eh
One Electron Energy -1943.02045811 Eh
Two Electron Energy 803.62033599 Eh
Potential Energy -1006.30500959 Eh
Kinetic Energy 501.94675929 Eh
Virial Ratio 2.00480428
Dispersion correction -0.010489371 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.10015 -13.78131 0.31884
y 9.37193 -8.94435 0.42758
z 0.10183 -0.91369 -0.81187
μ [Debye] 2.46909

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.3582503 Eh
Final Single Point Energy -504.36873967
CPCM Dielectric -0.01722268 Eh
Nuclear Repulsion 635.04187182 Eh
Dispersion correction -0.010489371 Eh

Report data Creative Commons License
This HTML file Creative Commons License