GENERAL INFO

Title: pelargonic-acid_CONF288_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379102
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 0.969598
O1 C11 1.331622
O2 C11 1.207274
C3 C4 1.528737
C3 H13 1.093696
C3 C5 1.526070
C3 H12 1.094827
C4 H14 1.094848
C4 H15 1.094022
C4 C6 1.526832
C5 H17 1.095461
C5 C7 1.524035
C5 H16 1.094470
C6 H18 1.095062
C6 H19 1.095804
C6 C8 1.523960
C7 H21 1.091926
C7 H20 1.093344
C7 C9 1.529777
C8 H23 1.093847
C8 C10 1.521466
C8 H22 1.095083
C9 H25 1.094061
C9 H24 1.090399
C9 C11 1.502282
C10 H27 1.092113
C10 H26 1.092124
C10 H28 1.091427

Solvation input

CPCM Dielectric -0.01732624Eh

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 -504.35708519 Eh
Nuclear Repulsion 648.80870151 Eh
Electronic Energy -1153.16578670 Eh
One Electron Energy -1970.44957757 Eh
Two Electron Energy 817.28379086 Eh
Potential Energy -1006.30131330 Eh
Kinetic Energy 501.94422811 Eh
Virial Ratio 2.00480702
Dispersion correction -0.011327108 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.05389 -11.86952 0.18437
y 9.91665 -9.38314 0.53351
z 1.93998 -1.04712 0.89285
μ [Debye] 2.68496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35708519 Eh
Final Single Point Energy -504.3684123
CPCM Dielectric -0.01732624 Eh
Nuclear Repulsion 648.80870151 Eh
Dispersion correction -0.011327108 Eh

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