GENERAL INFO

Title: /123-Na Na2_123T2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330778
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C4H4N6Na2
Calculation type: Geometry optimization Minimum
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
N1 N6 1.322306
N1 N7 1.322261
Na2 N6 2.435063
Na2 N1 2.343151
Na2 N11 2.438018
Na2 N8 2.338752
Na3 N12 2.438655
Na3 N8 2.340649
Na3 N7 2.441432
Na3 N1 2.336523
C4 C5 1.382802
C4 N7 1.340418
C4 H16 1.077858
C5 H15 1.077863
C5 N6 1.340336
N8 N12 1.322184
N8 N11 1.322342
C9 C10 1.382904
C9 N12 1.340465
C9 H13 1.077850
C10 H14 1.077860
C10 N11 1.340277

Total SCF energy

Value Units
Total Energy -807.70278782 Eh
Nuclear Repulsion 663.55385406 Eh
Electronic Energy -1471.25664187 Eh
One Electron Energy -2432.27968717 Eh
Two Electron Energy 961.02304530 Eh
Potential Energy -1612.66192598 Eh
Kinetic Energy 804.95913816 Eh
Virial Ratio 2.00340843
Dispersion correction -0.005050699 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.01830 -0.01952 -0.00122
y -0.00115 0.00447 0.00332
z 0.10863 -0.10660 0.00204
μ [Debye] 0.01038

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -807.70278782 Eh
Final Single Point Energy -808.03652734
Nuclear Repulsion 663.55385406 Eh
Zero point vibrational energy 0.09792556 Eh
Dispersion correction -0.005050699 Eh
Total enthalpy -807.92544315 Eh
Final Gibbs free energy -807.97843492 Eh

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