GENERAL INFO

Title: pelargonic-acid_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379094
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 0.969553
O1 C11 1.331224
O2 C11 1.206755
C3 H12 1.095972
C3 C5 1.523315
C3 H13 1.094523
C3 C4 1.524509
C4 H15 1.095947
C4 H14 1.094965
C4 C6 1.525929
C5 H16 1.095639
C5 H17 1.095644
C5 C7 1.523264
C6 H19 1.095077
C6 H18 1.096065
C6 C8 1.524701
C7 C9 1.519371
C7 H20 1.093491
C7 H21 1.093622
C8 H23 1.095007
C8 C10 1.521248
C8 H22 1.093488
C9 H24 1.094871
C9 H25 1.095141
C9 C11 1.501559
C10 H26 1.092151
C10 H27 1.091278
C10 H28 1.092222

Solvation input

CPCM Dielectric -0.01741918Eh

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 -504.36035211 Eh
Nuclear Repulsion 598.24345686 Eh
Electronic Energy -1102.60380897 Eh
One Electron Energy -1869.46428974 Eh
Two Electron Energy 766.86048077 Eh
Potential Energy -1006.30804998 Eh
Kinetic Energy 501.94769787 Eh
Virial Ratio 2.00480658
Dispersion correction -0.009122076 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.77109 -23.17245 -0.40136
y 11.15847 -10.48133 0.67713
z 1.83683 -1.28378 0.55305
μ [Debye] 2.44524

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.36035211 Eh
Final Single Point Energy -504.36947418
CPCM Dielectric -0.01741918 Eh
Nuclear Repulsion 598.24345686 Eh
Dispersion correction -0.009122076 Eh

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