GENERAL INFO

Title: pelargonic-acid_CONF130_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379127
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 C11 1.331177
O1 H29 0.969848
O2 C11 1.207367
C3 C5 1.524174
C3 H12 1.094742
C3 C4 1.527257
C3 H13 1.094861
C4 H15 1.094824
C4 H14 1.094968
C4 C6 1.526942
C5 H16 1.094787
C5 C7 1.524671
C5 H17 1.095528
C6 C8 1.524285
C6 H19 1.095091
C6 H18 1.095039
C7 H20 1.092927
C7 H21 1.093396
C7 C9 1.522592
C8 H22 1.095130
C8 C10 1.521823
C8 H23 1.093911
C9 C11 1.503596
C9 H24 1.091641
C9 H25 1.096180
C10 H27 1.092298
C10 H26 1.091407
C10 H28 1.092380

Solvation input

CPCM Dielectric -0.01712060Eh

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 -504.35875771 Eh
Nuclear Repulsion 623.31803134 Eh
Electronic Energy -1127.67678905 Eh
One Electron Energy -1919.69318447 Eh
Two Electron Energy 792.01639542 Eh
Potential Energy -1006.29745398 Eh
Kinetic Energy 501.93869626 Eh
Virial Ratio 2.00482143
Dispersion correction -0.010090920 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.21578 -18.88208 0.33370
y 7.18578 -7.88705 -0.70127
z -3.84449 3.36184 -0.48265
μ [Debye] 2.32417

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35875771 Eh
Final Single Point Energy -504.36884863
CPCM Dielectric -0.0171206 Eh
Nuclear Repulsion 623.31803134 Eh
Dispersion correction -0.010090920 Eh

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