GENERAL INFO

Title: /123-Na Na3_123T2_higher_E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330777
Program: Orca 5.0.4 - RELEASE
Author: Lee, Arthur
Formula: C4H4N6Na3
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
N1 N6 1.320662
N1 N7 1.328728
Na2 N12 2.299369
Na2 N6 2.301788
Na3 N1 2.316529
Na3 N7 2.228117
C4 N7 1.337549
C4 H17 1.076528
C4 C5 1.377587
C5 N6 1.342840
C5 H16 1.077223
N8 N12 1.320707
N8 N11 1.328608
C9 C10 1.377410
C9 N12 1.342893
C9 H14 1.077206
C10 N11 1.337691
C10 H15 1.076540
Na13 N11 2.225261
Na13 N8 2.317564

Total SCF energy

Value Units
Total Energy -970.16844353 Eh
Nuclear Repulsion 751.11460098 Eh
Electronic Energy -1721.28304451 Eh
One Electron Energy -2824.99949686 Eh
Two Electron Energy 1103.71645235 Eh
Potential Energy -1936.46233107 Eh
Kinetic Energy 966.29388754 Eh
Virial Ratio 2.00400971
Dispersion correction -0.005092942 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.01479 -0.00471 -0.01949
y 0.15706 -0.18856 -0.03151
z -2.65757 3.75133 1.09376
μ [Debye] 2.78172

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.16844353 Eh
Final Single Point Energy -970.17428679
Nuclear Repulsion 751.11460098 Eh
Zero point vibrational energy 0.09906868 Eh
Dispersion correction -0.005092942 Eh
Total enthalpy -970.06072464 Eh
Final Gibbs free energy -970.11785353 Eh

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