GENERAL INFO

Title: /124-Na Na_1_124T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330762
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C2H2N3Na
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
C1 N6 1.337210
C1 H3 1.081087
C1 N7 1.323400
C2 N5 1.323401
C2 N6 1.337209
C2 H4 1.081089
N5 N7 1.377496
Na8 N5 2.201283
Na8 N7 2.201290

Total SCF energy

Value Units
Total Energy -403.99882768 Eh
Nuclear Repulsion 223.71760056 Eh
Electronic Energy -627.71642824 Eh
One Electron Energy -1001.11369697 Eh
Two Electron Energy 373.39726872 Eh
Potential Energy -806.36271026 Eh
Kinetic Energy 402.36388258 Eh
Virial Ratio 2.00406335
Dispersion correction -0.001129431 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.74882 -8.45211 -3.70330
y 0.00083 -0.00146 -0.00064
z -0.00085 0.00150 0.00065
μ [Debye] 9.41303

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -403.99882768 Eh
Final Single Point Energy -404.00143414
Nuclear Repulsion 223.71760056 Eh
Zero point vibrational energy 0.0490273 Eh
Dispersion correction -0.001129431 Eh
Total enthalpy -403.94644989 Eh
Final Gibbs free energy -403.98074658 Eh

Report data Creative Commons License
This HTML file Creative Commons License