GENERAL INFO

Title: PARAQUAT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285843
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H14N2
Calculation type: Geometry optimization
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
N1 C13 1.479688
N1 C11 1.343323
N1 C9 1.339951
N2 C14 1.479679
N2 C12 1.343338
N2 C10 1.339933
C3 C4 1.487357
C3 C7 1.393789
C3 C5 1.390852
C4 C8 1.393800
C4 C6 1.390842
C5 C9 1.377227
C5 H15 1.081399
C6 C10 1.377247
C6 H16 1.081395
C7 C11 1.374042
C7 H17 1.081414
C8 C12 1.374021
C8 H18 1.081418
C9 H19 1.080941
C10 H20 1.080939
C11 H21 1.081671
C12 H22 1.081676
C13 H25 1.087630
C13 H23 1.087304
C13 H24 1.085079
C14 H27 1.087518
C14 H28 1.087422
C14 H26 1.085074

Total SCF energy

Value Units
Total Energy -574.68566846 Eh
Nuclear Repulsion 824.96931875 Eh
Electronic Energy -1399.65498721 Eh
One Electron Energy -2381.52688142 Eh
Two Electron Energy 981.87189421 Eh
Potential Energy -1146.75627488 Eh
Kinetic Energy 572.07060642 Eh
Virial Ratio 2.00457122
Dispersion correction -0.009343744 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00000 -0.00003 -0.00003
y -0.07912 0.06673 -0.01239
z 0.00150 -0.00171 -0.00021
μ [Debye] 0.03149

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -574.68566846 Eh
Final Single Point Energy -574.69520327
Nuclear Repulsion 824.96931875 Eh
Zero point vibrational energy 0.24233445 Eh
Dispersion correction -0.009343744 Eh
Total enthalpy -574.44120761 Eh
Final Gibbs free energy -574.4891079 Eh

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