GENERAL INFO

Title: pelargonic-acid_CONF94_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379063
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 1.331266
O1 H29 0.969546
O2 C11 1.207719
C3 C4 1.523766
C3 H12 1.094694
C3 H13 1.094656
C3 C5 1.526469
C4 H14 1.096206
C4 H15 1.095122
C4 C6 1.523550
C5 C7 1.526761
C5 H16 1.094402
C5 H17 1.095174
C6 C8 1.523370
C6 H18 1.095848
C6 H19 1.095780
C7 H21 1.092153
C7 H20 1.092227
C7 C9 1.532843
C8 H23 1.094659
C8 C10 1.521218
C8 H22 1.094626
C9 H25 1.089745
C9 H24 1.093093
C9 C11 1.501123
C10 H27 1.091279
C10 H26 1.092068
C10 H28 1.092046

Solvation input

CPCM Dielectric -0.01711347Eh

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 -504.35831707 Eh
Nuclear Repulsion 628.81084394 Eh
Electronic Energy -1133.16916101 Eh
One Electron Energy -1930.60034571 Eh
Two Electron Energy 797.43118469 Eh
Potential Energy -1006.30652521 Eh
Kinetic Energy 501.94820814 Eh
Virial Ratio 2.00480151
Dispersion correction -0.010517316 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.13988 -18.56456 -0.42468
y 8.33457 -7.79953 0.53504
z 3.87426 -3.07620 0.79806
μ [Debye] 2.67013

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35831707 Eh
Final Single Point Energy -504.36883439
CPCM Dielectric -0.01711347 Eh
Nuclear Repulsion 628.81084394 Eh
Dispersion correction -0.010517316 Eh

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