GENERAL INFO

Title: /123-Na Na3_123T3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330773
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C6H6N9Na3
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
N1 N7 1.324857
N1 N6 1.325062
Na2 N8 2.461780
Na2 N1 2.465302
Na2 N12 2.298431
Na2 N7 2.297160
Na3 N6 2.296836
Na3 N22 2.296915
Na3 N18 2.459551
Na3 N1 2.460635
C4 C5 1.380330
C4 N7 1.338639
C4 H17 1.076850
C5 H16 1.076826
C5 N6 1.338618
N8 N11 1.324862
N8 N12 1.324893
C9 C10 1.380373
C9 H14 1.076862
C9 N12 1.338623
C10 N11 1.338594
C10 H15 1.076866
Na13 N21 2.297008
Na13 N18 2.465401
Na13 N8 2.461609
Na13 N11 2.298265
N18 N21 1.324834
N18 N22 1.325088
C19 C20 1.380354
C19 H23 1.076830
C19 N22 1.338602
C20 N21 1.338650
C20 H24 1.076850

Total SCF energy

Value Units
Total Energy -1212.06365642 Eh
Nuclear Repulsion 1357.57948136 Eh
Electronic Energy -2569.64313778 Eh
One Electron Energy -4373.80397063 Eh
Two Electron Energy 1804.16083285 Eh
Potential Energy -2419.69606803 Eh
Kinetic Energy 1207.63241161 Eh
Virial Ratio 2.00366937
Dispersion correction -0.008886378 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00784 0.00563 -0.00221
y 0.01236 -0.01046 0.00190
z 0.00834 -0.00881 -0.00047
μ [Debye] 0.00751

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1212.06365642 Eh
Final Single Point Energy -1212.08335028
Nuclear Repulsion 1357.57948136 Eh
Zero point vibrational energy 0.14773864 Eh
Dispersion correction -0.008886378 Eh
Total enthalpy -1211.91540248 Eh
Final Gibbs free energy -1211.9844083 Eh

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