GENERAL INFO

Title: pelargonic-acid_CONF275_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379104
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 0.969770
O1 C11 1.331498
O2 C11 1.206868
C3 H12 1.095137
C3 C4 1.524869
C3 C5 1.524632
C3 H13 1.095121
C4 H15 1.094864
C4 H14 1.094891
C4 C6 1.526778
C5 H16 1.095659
C5 C7 1.525573
C5 H17 1.094380
C6 H18 1.094976
C6 C8 1.527229
C6 H19 1.094902
C7 H21 1.092340
C7 C9 1.521294
C7 H20 1.093753
C8 H22 1.093718
C8 H23 1.093570
C8 C10 1.522177
C9 H24 1.096199
C9 H25 1.093144
C9 C11 1.502113
C10 H27 1.091419
C10 H28 1.091382
C10 H26 1.092550

Solvation input

CPCM Dielectric -0.01742543Eh

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 -504.35808623 Eh
Nuclear Repulsion 614.56494748 Eh
Electronic Energy -1118.92303371 Eh
One Electron Energy -1901.98864725 Eh
Two Electron Energy 783.06561354 Eh
Potential Energy -1006.30036723 Eh
Kinetic Energy 501.94228100 Eh
Virial Ratio 2.00481291
Dispersion correction -0.009919424 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.38179 -19.99895 0.38284
y 10.83423 -10.77549 0.05875
z 0.35200 0.55426 0.90625
μ [Debye] 2.50507

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35808623 Eh
Final Single Point Energy -504.36800565
CPCM Dielectric -0.01742543 Eh
Nuclear Repulsion 614.56494748 Eh
Dispersion correction -0.009919424 Eh

Report data Creative Commons License
This HTML file Creative Commons License