GENERAL INFO

Title: /123-Na Na2_123T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330779
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C2H2N3Na2
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 1

Bond distances

Atom1 Atom2 Distance
N1 N7 1.324541
N1 N6 1.325609
Na2 N6 2.224724
Na2 N1 2.381259
Na3 N7 2.241253
C4 N7 1.343195
C4 C5 1.376294
C4 H9 1.077196
C5 H8 1.076392
C5 N6 1.338209

Total SCF energy

Value Units
Total Energy -565.98572831 Eh
Nuclear Repulsion 298.95308258 Eh
Electronic Energy -864.93881089 Eh
One Electron Energy -1370.59117065 Eh
Two Electron Energy 505.65235976 Eh
Potential Energy -1130.26852418 Eh
Kinetic Energy 564.28279587 Eh
Virial Ratio 2.00301787
Dispersion correction -0.002377385 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.78421 9.59261 2.80840
y 1.39890 -2.85877 -1.45988
z 0.39490 -0.58315 -0.18825
μ [Debye] 8.05945

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -565.98572831 Eh
Final Single Point Energy -566.13617556
Nuclear Repulsion 298.95308258 Eh
Zero point vibrational energy 0.04957033 Eh
Dispersion correction -0.002377385 Eh
Total enthalpy -566.07839953 Eh
Final Gibbs free energy -566.1193333 Eh

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