GENERAL INFO

Title: pelargonic-acid_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379084
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 1.331257
O1 H29 0.969651
O2 C11 1.207208
C3 C4 1.525989
C3 H13 1.095490
C3 H12 1.094780
C3 C5 1.524840
C4 H15 1.095587
C4 H14 1.094900
C4 C6 1.524385
C5 H16 1.094556
C5 H17 1.095702
C5 C7 1.523864
C6 C8 1.523950
C6 H19 1.096158
C6 H18 1.094464
C7 H21 1.092924
C7 H20 1.093013
C7 C9 1.530435
C8 H22 1.094611
C8 H23 1.094570
C8 C10 1.521259
C9 H24 1.093667
C9 H25 1.090146
C9 C11 1.501580
C10 H27 1.091988
C10 H28 1.091259
C10 H26 1.092045

Solvation input

CPCM Dielectric -0.01731405Eh

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 -504.35914558 Eh
Nuclear Repulsion 620.37470006 Eh
Electronic Energy -1124.73384564 Eh
One Electron Energy -1913.69857218 Eh
Two Electron Energy 788.96472654 Eh
Potential Energy -1006.30861210 Eh
Kinetic Energy 501.94946651 Eh
Virial Ratio 2.00480064
Dispersion correction -0.009778873 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.50625 -15.72872 -0.22247
y 10.69199 -9.97786 0.71413
z 0.06922 -0.80552 -0.73630
μ [Debye] 2.66782

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35914558 Eh
Final Single Point Energy -504.36892445
CPCM Dielectric -0.01731405 Eh
Nuclear Repulsion 620.37470006 Eh
Dispersion correction -0.009778873 Eh

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