GENERAL INFO

Title: pelargonic-acid_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379072
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 0.969951
O1 C11 1.330573
O2 C11 1.207573
C3 C4 1.523228
C3 H12 1.095565
C3 H13 1.095607
C3 C5 1.522776
C4 H14 1.094573
C4 C6 1.524015
C4 H15 1.096036
C5 H16 1.095233
C5 H17 1.095152
C5 C7 1.522329
C6 H18 1.094999
C6 H19 1.096003
C6 C8 1.525920
C7 H20 1.093699
C7 H21 1.093867
C7 C9 1.532629
C8 H23 1.094880
C8 C10 1.521807
C8 H22 1.093636
C9 H24 1.090860
C9 H25 1.091861
C9 C11 1.500537
C10 H28 1.091317
C10 H26 1.091008
C10 H27 1.092349

Solvation input

CPCM Dielectric -0.01728697Eh

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 -504.35915648 Eh
Nuclear Repulsion 597.35429415 Eh
Electronic Energy -1101.71345063 Eh
One Electron Energy -1867.50670114 Eh
Two Electron Energy 765.79325051 Eh
Potential Energy -1006.31346891 Eh
Kinetic Energy 501.95431242 Eh
Virial Ratio 2.00479096
Dispersion correction -0.009183396 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.06437 -23.73191 0.33247
y 10.18180 -9.64379 0.53801
z 1.11260 -0.26403 0.84857
μ [Debye] 2.69006

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35915648 Eh
Final Single Point Energy -504.36833988
CPCM Dielectric -0.01728697 Eh
Nuclear Repulsion 597.35429415 Eh
Dispersion correction -0.009183396 Eh

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