GENERAL INFO

Title: pelargonic-acid_CONF395_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379086
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 0.969966
O1 C11 1.330512
O2 C11 1.207739
C3 C4 1.526509
C3 H12 1.095053
C3 C5 1.523858
C3 H13 1.094829
C4 H15 1.094076
C4 C6 1.527689
C4 H14 1.094933
C5 C7 1.521857
C5 H16 1.095641
C5 H17 1.094449
C6 H18 1.094056
C6 H19 1.094991
C6 C8 1.526736
C7 H20 1.093830
C7 H21 1.093768
C7 C9 1.532963
C8 C10 1.521969
C8 H22 1.093693
C8 H23 1.094326
C9 H24 1.092016
C9 C11 1.500354
C9 H25 1.090785
C10 H27 1.091260
C10 H26 1.091286
C10 H28 1.092484

Solvation input

CPCM Dielectric -0.01733059Eh

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 -504.35705010 Eh
Nuclear Repulsion 616.69271195 Eh
Electronic Energy -1121.04976206 Eh
One Electron Energy -1906.12415586 Eh
Two Electron Energy 785.07439380 Eh
Potential Energy -1006.30653881 Eh
Kinetic Energy 501.94948871 Eh
Virial Ratio 2.00479642
Dispersion correction -0.010196553 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.56685 -20.59336 0.97349
y 9.73428 -10.10575 -0.37147
z 0.63283 -0.64894 -0.01611
μ [Debye] 2.64876

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.3570501 Eh
Final Single Point Energy -504.36724666
CPCM Dielectric -0.01733059 Eh
Nuclear Repulsion 616.69271195 Eh
Dispersion correction -0.010196553 Eh

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