GENERAL INFO

Title: pelargonic-acid_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379103
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 0.970418
O1 C11 1.330220
O2 C11 1.207801
C3 C4 1.524693
C3 H13 1.093825
C3 H12 1.095398
C3 C5 1.524275
C4 H15 1.095830
C4 H14 1.094777
C4 C6 1.526384
C5 H16 1.095524
C5 C7 1.526586
C5 H17 1.094626
C6 H19 1.095054
C6 H18 1.095921
C6 C8 1.524401
C7 H21 1.092006
C7 H20 1.092862
C7 C9 1.527236
C8 H23 1.094955
C8 H22 1.093401
C8 C10 1.521417
C9 H24 1.095962
C9 H25 1.091571
C9 C11 1.503612
C10 H27 1.092097
C10 H26 1.092002
C10 H28 1.091166

Solvation input

CPCM Dielectric -0.01717465Eh

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 -504.35799210 Eh
Nuclear Repulsion 640.64363125 Eh
Electronic Energy -1145.00162335 Eh
One Electron Energy -1954.37287206 Eh
Two Electron Energy 809.37124871 Eh
Potential Energy -1006.30107776 Eh
Kinetic Energy 501.94308566 Eh
Virial Ratio 2.00481112
Dispersion correction -0.010625590 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.76198 -11.87021 -0.10823
y 8.68637 -8.62040 0.06596
z 2.32307 -1.38606 0.93701
μ [Debye] 2.40338

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.3579921 Eh
Final Single Point Energy -504.36861769
CPCM Dielectric -0.01717465 Eh
Nuclear Repulsion 640.64363125 Eh
Dispersion correction -0.010625590 Eh

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