GENERAL INFO

Title: pelargonic-acid_CONF52_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379077
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 0.969721
O1 C11 1.330783
O2 C11 1.207348
C3 C4 1.524674
C3 H12 1.094378
C3 C5 1.523803
C3 H13 1.095816
C4 C6 1.525950
C4 H15 1.094814
C4 H14 1.095743
C5 C7 1.523694
C5 H16 1.095324
C5 H17 1.095676
C6 H18 1.094990
C6 H19 1.095772
C6 C8 1.524462
C7 C9 1.531800
C7 H20 1.092908
C7 H21 1.092951
C8 C10 1.521258
C8 H22 1.094841
C8 H23 1.093463
C9 H24 1.090259
C9 H25 1.093332
C9 C11 1.502056
C10 H27 1.091171
C10 H26 1.091960
C10 H28 1.091952

Solvation input

CPCM Dielectric -0.01741851Eh

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 -504.35912334 Eh
Nuclear Repulsion 612.96840080 Eh
Electronic Energy -1117.32752415 Eh
One Electron Energy -1898.84926691 Eh
Two Electron Energy 781.52174276 Eh
Potential Energy -1006.30883789 Eh
Kinetic Energy 501.94971455 Eh
Virial Ratio 2.00480010
Dispersion correction -0.009661642 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.83521 -19.54238 0.29284
y 9.68255 -9.65421 0.02834
z 4.05735 -3.07030 0.98705
μ [Debye] 2.61797

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35912334 Eh
Final Single Point Energy -504.36878498
CPCM Dielectric -0.01741851 Eh
Nuclear Repulsion 612.9684008 Eh
Dispersion correction -0.009661642 Eh

Report data Creative Commons License
This HTML file Creative Commons License