GENERAL INFO

Title: pelargonic-acid_CONF179_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379118
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 1.329027
O1 H29 0.970484
O2 C11 1.207988
C3 H13 1.093952
C3 C5 1.526999
C3 H12 1.095060
C3 C4 1.524784
C4 H15 1.095323
C4 C6 1.526040
C4 H14 1.095361
C5 H17 1.094800
C5 H16 1.094430
C5 C7 1.527369
C6 H18 1.095938
C6 H19 1.095033
C6 C8 1.524318
C7 H20 1.092305
C7 H21 1.092045
C7 C9 1.528913
C8 C10 1.521476
C8 H22 1.093531
C8 H23 1.095053
C9 C11 1.503015
C9 H25 1.090012
C9 H24 1.094100
C10 H28 1.091268
C10 H26 1.092186
C10 H27 1.092137

Solvation input

CPCM Dielectric -0.01728146Eh

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 -504.35711728 Eh
Nuclear Repulsion 638.37804339 Eh
Electronic Energy -1142.73516067 Eh
One Electron Energy -1949.61757457 Eh
Two Electron Energy 806.88241390 Eh
Potential Energy -1006.30331956 Eh
Kinetic Energy 501.94620228 Eh
Virial Ratio 2.00480313
Dispersion correction -0.010895156 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.66399 -15.79592 0.86807
y 8.77728 -8.87151 -0.09423
z 2.59182 -2.27176 0.32006
μ [Debye] 2.36381

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35711728 Eh
Final Single Point Energy -504.36801244
CPCM Dielectric -0.01728146 Eh
Nuclear Repulsion 638.37804339 Eh
Dispersion correction -0.010895156 Eh

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