GENERAL INFO

Title: /124-Na Na_2_124T_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330759
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C4H4N6Na2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.3 )

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 1.348082
C1 H3 1.080428
C1 N7 1.317415
C2 N6 1.348083
C2 N5 1.317420
C2 H4 1.080426
N5 N7 1.370175
Na8 N5 2.338682
Na8 N14 2.374131
Na8 N7 2.338553
C9 H11 1.080426
C9 N15 1.317416
C9 N14 1.348082
C10 H12 1.080427
C10 N13 1.317418
C10 N14 1.348084
N13 N15 1.370175
Na16 N6 2.374143
Na16 N15 2.338536
Na16 N13 2.338704

Total SCF energy

Value Units
Total Energy -808.03980590 Eh
Nuclear Repulsion 789.45824906 Eh
Electronic Energy -1597.49805496 Eh
One Electron Energy -2685.55257006 Eh
Two Electron Energy 1088.05451510 Eh
Potential Energy -1613.39160393 Eh
Kinetic Energy 805.35179803 Eh
Virial Ratio 2.00333768
Dispersion correction -0.007033354 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00001 -0.00004 -0.00003
y -0.00002 0.00002 0.00000
z 0.00018 -0.00010 0.00008
μ [Debye] 0.00021

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -808.0398059 Eh
Final Single Point Energy -808.06520581
Nuclear Repulsion 789.45824906 Eh
Zero point vibrational energy 0.099173 Eh
Dispersion correction -0.007033354 Eh
Total enthalpy -807.95333583 Eh
Final Gibbs free energy -808.00430375 Eh

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