GENERAL INFO

Title: pelargonic-acid_CONF93_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379064
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 0.970004
O1 C11 1.329355
O2 C11 1.207378
C3 C4 1.526972
C3 H13 1.094708
C3 H12 1.095074
C3 C5 1.523056
C4 C6 1.527019
C4 H15 1.095007
C4 H14 1.094938
C5 H16 1.093842
C5 H17 1.095857
C5 C7 1.523648
C6 H18 1.095147
C6 H19 1.094840
C6 C8 1.523734
C7 H20 1.092911
C7 H21 1.093197
C7 C9 1.521457
C8 C10 1.521228
C8 H23 1.093826
C8 H22 1.095052
C9 H25 1.092265
C9 C11 1.502885
C9 H24 1.096169
C10 H27 1.091963
C10 H28 1.092030
C10 H26 1.091237

Solvation input

CPCM Dielectric -0.01696424Eh

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 -504.35891612 Eh
Nuclear Repulsion 630.75535761 Eh
Electronic Energy -1135.11427372 Eh
One Electron Energy -1934.70119134 Eh
Two Electron Energy 799.58691761 Eh
Potential Energy -1006.31312315 Eh
Kinetic Energy 501.95420703 Eh
Virial Ratio 2.00479069
Dispersion correction -0.010196013 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.20391 -13.85273 -0.64883
y 10.69189 -10.46321 0.22869
z 0.23408 0.41658 0.65066
μ [Debye] 2.40684

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35891612 Eh
Final Single Point Energy -504.36911213
CPCM Dielectric -0.01696424 Eh
Nuclear Repulsion 630.75535761 Eh
Dispersion correction -0.010196013 Eh

Report data Creative Commons License
This HTML file Creative Commons License