GENERAL INFO

Title: pelargonic-acid_CONF237_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379035
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 1.332178
O1 H29 0.969900
O2 C11 1.210422
C3 H12 1.095614
C3 H13 1.093017
C3 C4 1.525480
C3 C5 1.526407
C4 C6 1.527186
C4 H15 1.095818
C4 H14 1.093361
C5 H16 1.094761
C5 C7 1.524580
C5 H17 1.095243
C6 H19 1.094572
C6 C8 1.524231
C6 H18 1.095718
C7 C9 1.531913
C7 H21 1.091218
C7 H20 1.093017
C8 C10 1.521532
C8 H22 1.092824
C8 H23 1.094516
C9 H25 1.089798
C9 H24 1.093003
C9 C11 1.500819
C10 H26 1.091723
C10 H27 1.091671
C10 H28 1.090837

Solvation input

CPCM Dielectric -0.02113835Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -504.35025378 Eh
Nuclear Repulsion 615.03819703 Eh
Electronic Energy -1119.38845082 Eh
One Electron Energy -1902.97365879 Eh
Two Electron Energy 783.58520798 Eh
Potential Energy -1006.29469304 Eh
Kinetic Energy 501.94443926 Eh
Virial Ratio 2.00479299
Dispersion correction -0.009929039 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.55582 -21.10226 0.45356
y 9.16426 -9.01678 0.14747
z -1.28937 0.30976 -0.97962
μ [Debye] 2.76941

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -504.35025378 Eh
Final Single Point Energy -504.36018282
CPCM Dielectric -0.02113835 Eh
Nuclear Repulsion 615.03819703 Eh
Dispersion correction -0.009929039 Eh

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