GENERAL INFO

Title: pelargonic-acid_CONF306_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379097
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 1.331123
O1 H29 0.969657
O2 C11 1.207649
C3 H12 1.094769
C3 C4 1.524128
C3 C5 1.526506
C3 H13 1.095189
C4 H14 1.096458
C4 C6 1.524500
C4 H15 1.094040
C5 C7 1.525682
C5 H17 1.094396
C5 H16 1.094504
C6 H19 1.094879
C6 H18 1.096160
C6 C8 1.526448
C7 H20 1.093199
C7 H21 1.092588
C7 C9 1.533592
C8 H22 1.094978
C8 C10 1.522344
C8 H23 1.093594
C9 H25 1.091010
C9 C11 1.499738
C9 H24 1.091811
C10 H27 1.091305
C10 H26 1.091064
C10 H28 1.092534

Solvation input

CPCM Dielectric -0.01733032Eh

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 -504.35694699 Eh
Nuclear Repulsion 628.18481602 Eh
Electronic Energy -1132.54176301 Eh
One Electron Energy -1929.09001913 Eh
Two Electron Energy 796.54825612 Eh
Potential Energy -1006.30382586 Eh
Kinetic Energy 501.94687887 Eh
Virial Ratio 2.00480144
Dispersion correction -0.010315024 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.28372 -15.27140 1.01233
y 10.40625 -10.13725 0.26900
z 1.82819 -1.58803 0.24016
μ [Debye] 2.73151

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35694699 Eh
Final Single Point Energy -504.36726201
CPCM Dielectric -0.01733032 Eh
Nuclear Repulsion 628.18481602 Eh
Dispersion correction -0.010315024 Eh

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