GENERAL INFO

Title: pelargonic-acid_CONF107_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379134
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 0.970070
O1 C11 1.329605
O2 C11 1.207494
C3 H12 1.096258
C3 C4 1.523976
C3 H13 1.094905
C3 C5 1.524164
C4 H15 1.096317
C4 C6 1.524117
C4 H14 1.094676
C5 H17 1.094041
C5 C7 1.526635
C5 H16 1.095519
C6 C8 1.525977
C6 H18 1.094850
C6 H19 1.096111
C7 H20 1.093151
C7 H21 1.092230
C7 C9 1.524233
C8 H23 1.094802
C8 H22 1.093584
C8 C10 1.522378
C9 H24 1.090480
C9 C11 1.502882
C9 H25 1.096015
C10 H26 1.092706
C10 H27 1.091457
C10 H28 1.091189

Solvation input

CPCM Dielectric -0.01720553Eh

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 -504.35858157 Eh
Nuclear Repulsion 619.69106925 Eh
Electronic Energy -1124.04965082 Eh
One Electron Energy -1912.37851257 Eh
Two Electron Energy 788.32886175 Eh
Potential Energy -1006.30634960 Eh
Kinetic Energy 501.94776804 Eh
Virial Ratio 2.00480292
Dispersion correction -0.009881214 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.40703 -18.11334 0.29368
y 10.22361 -10.27015 -0.04654
z -0.72681 -0.18209 -0.90890
μ [Debye] 2.43073

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35858157 Eh
Final Single Point Energy -504.36846278
CPCM Dielectric -0.01720553 Eh
Nuclear Repulsion 619.69106925 Eh
Dispersion correction -0.009881214 Eh

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