GENERAL INFO

Title: pelargonic-acid_CONF73_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379070
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 1.330241
O1 H29 0.969796
O2 C11 1.207696
C3 C4 1.529119
C3 H13 1.093718
C3 C5 1.526380
C3 H12 1.094974
C4 H14 1.094954
C4 H15 1.093901
C4 C6 1.526419
C5 H17 1.093970
C5 C7 1.524633
C5 H16 1.094700
C6 H18 1.095049
C6 H19 1.094819
C6 C8 1.523690
C7 H21 1.092176
C7 H20 1.093491
C7 C9 1.521255
C8 C10 1.521720
C8 H23 1.093808
C8 H22 1.094974
C9 C11 1.503698
C9 H25 1.095964
C9 H24 1.093033
C10 H26 1.092100
C10 H27 1.092074
C10 H28 1.091278

Solvation input

CPCM Dielectric -0.01653446Eh

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 -504.35784433 Eh
Nuclear Repulsion 646.28581304 Eh
Electronic Energy -1150.64365737 Eh
One Electron Energy -1965.92527102 Eh
Two Electron Energy 815.28161365 Eh
Potential Energy -1006.30241401 Eh
Kinetic Energy 501.94456967 Eh
Virial Ratio 2.00480785
Dispersion correction -0.011164549 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.15871 -12.04870 -0.88999
y 10.16064 -10.02962 0.13103
z -1.03643 0.66534 -0.37109
μ [Debye] 2.47346

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35784433 Eh
Final Single Point Energy -504.36900888
CPCM Dielectric -0.01653446 Eh
Nuclear Repulsion 646.28581304 Eh
Dispersion correction -0.011164549 Eh

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