GENERAL INFO

Title: pelargonic-acid_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379133
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 0.969541
O1 C11 1.331107
O2 C11 1.207053
C3 H13 1.094700
C3 C5 1.524365
C3 C4 1.524145
C3 H12 1.095730
C4 H14 1.095591
C4 H15 1.095555
C4 C6 1.523374
C5 H16 1.095429
C5 C7 1.525754
C5 H17 1.094256
C6 H18 1.095723
C6 H19 1.095607
C6 C8 1.523932
C7 H20 1.093846
C7 H21 1.092125
C7 C9 1.520797
C8 H23 1.094492
C8 H22 1.094447
C8 C10 1.521372
C9 H24 1.096492
C9 C11 1.502443
C9 H25 1.092721
C10 H26 1.091961
C10 H28 1.091865
C10 H27 1.091146

Solvation input

CPCM Dielectric -0.01742101Eh

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 -504.36040057 Eh
Nuclear Repulsion 599.69041456 Eh
Electronic Energy -1104.05081513 Eh
One Electron Energy -1872.25427739 Eh
Two Electron Energy 768.20346226 Eh
Potential Energy -1006.30833461 Eh
Kinetic Energy 501.94793403 Eh
Virial Ratio 2.00480621
Dispersion correction -0.009134832 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.54532 -22.89152 0.65381
y 9.61386 -9.98999 -0.37613
z 1.44880 -0.87194 0.57686
μ [Debye] 2.41364

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.36040057 Eh
Final Single Point Energy -504.36953541
CPCM Dielectric -0.01742101 Eh
Nuclear Repulsion 599.69041456 Eh
Dispersion correction -0.009134832 Eh

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