GENERAL INFO

Title: pelargonic-acid_CONF242_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379108
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 1.328905
O1 H29 0.970509
O2 C11 1.208230
C3 C4 1.524929
C3 H13 1.094643
C3 H12 1.095184
C3 C5 1.527571
C4 C6 1.525033
C4 H14 1.095167
C4 H15 1.094785
C5 H17 1.094252
C5 H16 1.094310
C5 C7 1.527643
C6 H18 1.095731
C6 H19 1.094889
C6 C8 1.526732
C7 H20 1.091936
C7 H21 1.092168
C7 C9 1.527000
C8 H22 1.094609
C8 H23 1.093624
C8 C10 1.522546
C9 H24 1.089872
C9 H25 1.095021
C9 C11 1.503506
C10 H27 1.091197
C10 H26 1.090779
C10 H28 1.092172

Solvation input

CPCM Dielectric -0.01734637Eh

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 -504.35739936 Eh
Nuclear Repulsion 630.40168982 Eh
Electronic Energy -1134.75908918 Eh
One Electron Energy -1933.69673628 Eh
Two Electron Energy 798.93764709 Eh
Potential Energy -1006.30019264 Eh
Kinetic Energy 501.94279328 Eh
Virial Ratio 2.00481052
Dispersion correction -0.010568741 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.73426 -18.93248 0.80178
y 7.46946 -7.98773 -0.51828
z -2.11333 2.23676 0.12342
μ [Debye] 2.44687

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35739936 Eh
Final Single Point Energy -504.3679681
CPCM Dielectric -0.01734637 Eh
Nuclear Repulsion 630.40168982 Eh
Dispersion correction -0.010568741 Eh

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