GENERAL INFO

Title: pelargonic-acid_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379132
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 1.329081
O1 H29 0.970179
O2 C11 1.207969
C3 C4 1.527990
C3 H13 1.094795
C3 H12 1.095068
C3 C5 1.526794
C4 C6 1.523530
C4 H14 1.095021
C4 H15 1.094933
C5 H17 1.093888
C5 H16 1.094898
C5 C7 1.524099
C6 H19 1.096390
C6 H18 1.094441
C6 C8 1.523021
C7 H21 1.091977
C7 H20 1.093478
C7 C9 1.521682
C8 H22 1.094839
C8 C10 1.520581
C8 H23 1.094633
C9 C11 1.503441
C9 H25 1.096103
C9 H24 1.092741
C10 H28 1.092116
C10 H27 1.092086
C10 H26 1.091346

Solvation input

CPCM Dielectric -0.01649684Eh

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 -504.35887510 Eh
Nuclear Repulsion 640.04476911 Eh
Electronic Energy -1144.40364421 Eh
One Electron Energy -1953.46883328 Eh
Two Electron Energy 809.06518908 Eh
Potential Energy -1006.30824167 Eh
Kinetic Energy 501.94936658 Eh
Virial Ratio 2.00480030
Dispersion correction -0.010699515 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.46967 -12.42040 -0.95074
y 9.83485 -9.67000 0.16486
z 0.92996 -0.99134 -0.06138
μ [Debye] 2.45759

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.3588751 Eh
Final Single Point Energy -504.36957461
CPCM Dielectric -0.01649684 Eh
Nuclear Repulsion 640.04476911 Eh
Dispersion correction -0.010699515 Eh

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