GENERAL INFO

Title: pelargonic-acid_CONF292_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379101
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 1.330796
O1 H29 0.969861
O2 C11 1.207582
C3 C4 1.523737
C3 H12 1.093350
C3 C5 1.524262
C3 H13 1.096055
C4 H14 1.094781
C4 H15 1.094812
C4 C6 1.526788
C5 H17 1.095670
C5 C7 1.526224
C5 H16 1.094312
C6 H18 1.095037
C6 H19 1.094867
C6 C8 1.527266
C7 H21 1.092884
C7 H20 1.092259
C7 C9 1.534631
C8 H23 1.093644
C8 H22 1.093689
C8 C10 1.521839
C9 C11 1.501195
C9 H25 1.089210
C9 H24 1.092669
C10 H26 1.091158
C10 H27 1.092371
C10 H28 1.091350

Solvation input

CPCM Dielectric -0.01690031Eh

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 -504.35708727 Eh
Nuclear Repulsion 645.05099843 Eh
Electronic Energy -1149.40808570 Eh
One Electron Energy -1963.29362114 Eh
Two Electron Energy 813.88553544 Eh
Potential Energy -1006.30632359 Eh
Kinetic Energy 501.94923632 Eh
Virial Ratio 2.00479700
Dispersion correction -0.011137738 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.67288 -12.53382 -0.86094
y 9.54730 -8.99397 0.55334
z 1.38452 -1.35993 0.02459
μ [Debye] 2.60210

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35708727 Eh
Final Single Point Energy -504.36822501
CPCM Dielectric -0.01690031 Eh
Nuclear Repulsion 645.05099843 Eh
Dispersion correction -0.011137738 Eh

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