GENERAL INFO

Title: /123-Na Na3_123T2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330776
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C4H4N6Na3
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 1

Bond distances

Atom1 Atom2 Distance
N1 N6 1.317641
N1 N7 1.326407
Na2 N6 2.360520
Na2 N12 2.360466
Na3 N1 2.318488
Na3 N7 2.392050
C4 C5 1.381076
C4 H17 1.078308
C4 N7 1.349069
C5 N6 1.343182
C5 H16 1.077174
N8 N12 1.317632
N8 N11 1.326396
C9 H14 1.077175
C9 N12 1.343224
C9 C10 1.381102
C10 N11 1.349041
C10 H15 1.078296
Na13 N8 2.319176
Na13 N11 2.390827

Total SCF energy

Value Units
Total Energy -970.15794555 Eh
Nuclear Repulsion 914.60369445 Eh
Electronic Energy -1884.76164001 Eh
One Electron Energy -3149.89406726 Eh
Two Electron Energy 1265.13242725 Eh
Potential Energy -1936.72689637 Eh
Kinetic Energy 966.56895082 Eh
Virial Ratio 2.00371313
Dispersion correction -0.008167933 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.00307 -0.00277 -0.00584
y -0.00727 0.00335 -0.00392
z -0.88277 0.55693 -0.32584
μ [Debye] 0.82841

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.15794555 Eh
Final Single Point Energy -970.18352295
Nuclear Repulsion 914.60369445 Eh
Zero point vibrational energy 0.09916117 Eh
Dispersion correction -0.008167933 Eh
Total enthalpy -970.06935614 Eh
Final Gibbs free energy -970.12554684 Eh

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