GENERAL INFO

Title: pelargonic-acid_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379066
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 0.969974
O1 C11 1.330879
O2 C11 1.207401
C3 C4 1.523684
C3 H13 1.095469
C3 C5 1.523031
C3 H12 1.095539
C4 H14 1.095543
C4 H15 1.095641
C4 C6 1.523025
C5 H17 1.095271
C5 C7 1.523525
C5 H16 1.095737
C6 H18 1.095686
C6 H19 1.095730
C6 C8 1.523564
C7 H21 1.092937
C7 H20 1.093043
C7 C9 1.531384
C8 H23 1.094538
C8 H22 1.094619
C8 C10 1.520938
C9 H25 1.090284
C9 C11 1.502038
C9 H24 1.093498
C10 H27 1.091932
C10 H28 1.091242
C10 H26 1.091890

Solvation input

CPCM Dielectric -0.01734598Eh

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 -504.36033787 Eh
Nuclear Repulsion 606.03972830 Eh
Electronic Energy -1110.40006617 Eh
One Electron Energy -1885.00119146 Eh
Two Electron Energy 774.60112529 Eh
Potential Energy -1006.31103317 Eh
Kinetic Energy 501.95069530 Eh
Virial Ratio 2.00480056
Dispersion correction -0.009353485 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.63668 -20.57512 0.06156
y 10.83790 -10.19975 0.63814
z 0.00683 -0.79987 -0.79303
μ [Debye] 2.59203

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.36033787 Eh
Final Single Point Energy -504.36969135
CPCM Dielectric -0.01734598 Eh
Nuclear Repulsion 606.0397283 Eh
Dispersion correction -0.009353485 Eh

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