GENERAL INFO

Title: pelargonic-acid_CONF76_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379069
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 0.969864
O1 C11 1.330380
O2 C11 1.208468
C3 H12 1.093481
C3 C4 1.527527
C3 H13 1.095334
C3 C5 1.525006
C4 H14 1.094909
C4 H15 1.094890
C4 C6 1.527304
C5 H17 1.095388
C5 C7 1.525841
C5 H16 1.094694
C6 H19 1.095129
C6 H18 1.094950
C6 C8 1.524101
C7 H21 1.092925
C7 H20 1.092274
C7 C9 1.532808
C8 H23 1.095060
C8 H22 1.093642
C8 C10 1.521032
C9 H25 1.089301
C9 H24 1.093405
C9 C11 1.501140
C10 H26 1.091270
C10 H27 1.092118
C10 H28 1.092190

Solvation input

CPCM Dielectric -0.01679873Eh

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 -504.35721062 Eh
Nuclear Repulsion 652.27846455 Eh
Electronic Energy -1156.63567517 Eh
One Electron Energy -1977.72389911 Eh
Two Electron Energy 821.08822394 Eh
Potential Energy -1006.29999961 Eh
Kinetic Energy 501.94278899 Eh
Virial Ratio 2.00481015
Dispersion correction -0.011472049 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.94771 -10.71814 -0.77042
y 9.40709 -8.97476 0.43232
z -0.71235 0.15263 -0.55973
μ [Debye] 2.65827

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35721062 Eh
Final Single Point Energy -504.36868267
CPCM Dielectric -0.01679873 Eh
Nuclear Repulsion 652.27846455 Eh
Dispersion correction -0.011472049 Eh

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