GENERAL INFO

Title: /124-Na Na_4_124T_3_con3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330962
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C6H6N9Na4
Calculation type: Geometry optimization
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
Na1 N6 2.249343
Na1 N8 2.249429
C2 N8 1.314706
C2 H4 1.080478
C2 N7 1.346164
C3 N6 1.314658
C3 H5 1.080464
C3 N7 1.346204
N6 N8 1.372497
Na9 N15 2.278104
Na9 N7 2.318222
C10 N15 1.348923
C10 H12 1.080909
C10 N16 1.313828
C11 N14 1.313782
C11 N15 1.348817
C11 H13 1.080909
N14 N16 1.367802
Na17 N16 2.340196
Na17 N22 2.366690
Na17 N24 2.364854
Na17 N14 2.340015
C18 N24 1.311414
C18 H20 1.080921
C18 N23 1.351949
C19 N22 1.311408
C19 H21 1.080951
C19 N23 1.351995
N22 N24 1.366780
Na25 N23 2.220159

Total SCF energy

Value Units
Total Energy -1374.25868375 Eh
Nuclear Repulsion 1245.92925164 Eh
Electronic Energy -2620.18793538 Eh
One Electron Energy -4367.59388218 Eh
Two Electron Energy 1747.40594679 Eh
Potential Energy -2743.00093568 Eh
Kinetic Energy 1368.74225194 Eh
Virial Ratio 2.00403029
Dispersion correction -0.006216497 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.93431 -0.25579 -1.19011
y 0.09972 -0.12722 -0.02750
z 0.16716 -0.17058 -0.00343
μ [Debye] 3.02583

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1374.25868375 Eh
Final Single Point Energy -1374.26521369
Nuclear Repulsion 1245.92925164 Eh
Zero point vibrational energy 0.14933215 Eh
Dispersion correction -0.006216497 Eh
Total enthalpy -1374.094053 Eh
Final Gibbs free energy -1374.16929717 Eh

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