GENERAL INFO

Title: pelargonic-acid_CONF164_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379119
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 0.969542
O1 C11 1.331911
O2 C11 1.206624
C3 H12 1.095868
C3 C4 1.526295
C3 C5 1.524319
C3 H13 1.094644
C4 H15 1.093232
C4 H14 1.096108
C4 C6 1.524501
C5 C7 1.523147
C5 H16 1.095923
C5 H17 1.094160
C6 H19 1.093173
C6 H18 1.096173
C6 C8 1.526885
C7 H21 1.093612
C7 H20 1.093459
C7 C9 1.520016
C8 H22 1.094851
C8 H23 1.093338
C8 C10 1.522629
C9 H25 1.095264
C9 H24 1.094582
C9 C11 1.501581
C10 H27 1.091407
C10 H28 1.092674
C10 H26 1.091042

Solvation input

CPCM Dielectric -0.01742592Eh

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 -504.35900469 Eh
Nuclear Repulsion 602.26074936 Eh
Electronic Energy -1106.61975405 Eh
One Electron Energy -1877.47084148 Eh
Two Electron Energy 770.85108743 Eh
Potential Energy -1006.30775018 Eh
Kinetic Energy 501.94874549 Eh
Virial Ratio 2.00480180
Dispersion correction -0.009385566 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.32004 -23.84053 0.47951
y 8.23080 -9.01211 -0.78132
z -0.65957 0.31718 -0.34239
μ [Debye] 2.48735

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35900469 Eh
Final Single Point Energy -504.36839025
CPCM Dielectric -0.01742592 Eh
Nuclear Repulsion 602.26074936 Eh
Dispersion correction -0.009385566 Eh

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