GENERAL INFO

Title: /123-Na Na4_123T3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330775
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C6H6N9Na4
Calculation type: Geometry optimization Minimum
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 1.323831
N1 N7 1.323817
Na2 N7 2.336878
Na2 N12 2.336552
Na3 N8 2.349636
Na3 N1 2.349867
Na3 N14 2.350215
C4 H24 1.077025
C4 C5 1.376799
C4 N7 1.341405
C5 N6 1.341381
C5 H25 1.077021
N8 N12 1.323793
N8 N11 1.323830
C9 H23 1.077025
C9 N12 1.341394
C9 C10 1.376811
C10 H22 1.077030
C10 N11 1.341362
Na13 N17 2.336992
Na13 N11 2.337486
N14 N18 1.323638
N14 N17 1.324030
C15 C16 1.376707
C15 H21 1.076978
C15 N18 1.341295
C16 H20 1.077052
C16 N17 1.341564
Na19 N18 2.336151
Na19 N6 2.337373

Total SCF energy

Value Units
Total Energy -1374.24541923 Eh
Nuclear Repulsion 1519.59091752 Eh
Electronic Energy -2893.83633674 Eh
One Electron Energy -4909.98462032 Eh
Two Electron Energy 2016.14828358 Eh
Potential Energy -2742.96469604 Eh
Kinetic Energy 1368.71927682 Eh
Virial Ratio 2.00403745
Dispersion correction -0.011508638 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.28071 -0.20996 0.07075
y -0.11030 0.09806 -0.01225
z 1.82338 -1.48929 0.33409
μ [Debye] 0.86857

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1374.24541923 Eh
Final Single Point Energy -1374.25692848
Nuclear Repulsion 1519.59091752 Eh
Zero point vibrational energy 0.14960693 Eh
Dispersion correction -0.011508638 Eh
Total enthalpy -1374.08550806 Eh
Final Gibbs free energy -1374.15713409 Eh

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