GENERAL INFO

Title: pelargonic-acid_CONF149_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379125
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 0.970174
O1 C11 1.329746
O2 C11 1.207345
C3 H12 1.095871
C3 H13 1.093251
C3 C4 1.525576
C3 C5 1.526760
C4 H15 1.096117
C4 C6 1.527510
C4 H14 1.093660
C5 H17 1.095626
C5 H16 1.093961
C5 C7 1.524963
C6 H18 1.095874
C6 H19 1.094909
C6 C8 1.524770
C7 H21 1.091849
C7 H20 1.093110
C7 C9 1.522983
C8 H22 1.093212
C8 C10 1.521496
C8 H23 1.094859
C9 C11 1.503616
C9 H25 1.091705
C9 H24 1.096097
C10 H27 1.092020
C10 H28 1.091219
C10 H26 1.091973

Solvation input

CPCM Dielectric -0.01715057Eh

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 -504.35831634 Eh
Nuclear Repulsion 612.35605036 Eh
Electronic Energy -1116.71436669 Eh
One Electron Energy -1897.80282862 Eh
Two Electron Energy 781.08846193 Eh
Potential Energy -1006.30479883 Eh
Kinetic Energy 501.94648249 Eh
Virial Ratio 2.00480496
Dispersion correction -0.009754219 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.00732 -21.41916 -0.41184
y 10.12964 -9.61667 0.51297
z 1.30058 -0.61537 0.68521
μ [Debye] 2.41439

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35831634 Eh
Final Single Point Energy -504.36807056
CPCM Dielectric -0.01715057 Eh
Nuclear Repulsion 612.35605036 Eh
Dispersion correction -0.009754219 Eh

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