GENERAL INFO

Title: pelargonic-acid_CONF442_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379082
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 0.969577
O1 C11 1.331289
O2 C11 1.207113
C3 H13 1.093878
C3 C4 1.526046
C3 H12 1.095902
C3 C5 1.534795
C4 H15 1.095443
C4 C6 1.523776
C4 H14 1.094257
C5 C7 1.526837
C5 H16 1.092479
C5 H17 1.095335
C6 H18 1.095801
C6 H19 1.095672
C6 C8 1.523800
C7 H21 1.093612
C7 H20 1.092739
C7 C9 1.520118
C8 H22 1.094422
C8 H23 1.094453
C8 C10 1.521760
C9 H25 1.095350
C9 C11 1.503251
C9 H24 1.093777
C10 H27 1.091174
C10 H28 1.091898
C10 H26 1.091853

Solvation input

CPCM Dielectric -0.01745441Eh

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 -504.35661002 Eh
Nuclear Repulsion 615.65983662 Eh
Electronic Energy -1120.01644665 Eh
One Electron Energy -1904.12893045 Eh
Two Electron Energy 784.11248381 Eh
Potential Energy -1006.29785305 Eh
Kinetic Energy 501.94124302 Eh
Virial Ratio 2.00481205
Dispersion correction -0.009761647 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.19576 -18.32365 0.87211
y 10.33507 -10.53131 -0.19623
z 0.35939 -0.68542 -0.32603
μ [Debye] 2.41856

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35661002 Eh
Final Single Point Energy -504.36637167
CPCM Dielectric -0.01745441 Eh
Nuclear Repulsion 615.65983662 Eh
Dispersion correction -0.009761647 Eh

Report data Creative Commons License
This HTML file Creative Commons License