GENERAL INFO

Title: /124-Na Na_4_124T_3_con4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330961
Program: Orca 5.0.4 - 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
Na1 N16 2.305809
Na1 N14 2.304280
C2 N8 1.322736
C2 H4 1.080485
C2 N7 1.341523
C3 N6 1.322511
C3 N7 1.341560
C3 H5 1.080461
N6 N8 1.384468
Na9 N6 2.325140
Na9 N8 2.327599
C10 H12 1.080966
C10 N15 1.350416
C10 N16 1.316150
C11 N15 1.350446
C11 H13 1.081002
C11 N14 1.316075
N14 N16 1.366426
Na17 N7 2.397589
Na17 N24 2.280666
C18 N24 1.329083
C18 N23 1.332763
C18 H20 1.082220
C19 H21 1.081497
C19 N22 1.327323
C19 N23 1.334004
N22 N24 1.368754
Na25 N15 2.375024
Na25 N22 2.254399

Total SCF energy

Value Units
Total Energy -1374.24935225 Eh
Nuclear Repulsion 1567.88138172 Eh
Electronic Energy -2942.13073398 Eh
One Electron Energy -5007.04153729 Eh
Two Electron Energy 2064.91080331 Eh
Potential Energy -2743.05643514 Eh
Kinetic Energy 1368.80708289 Eh
Virial Ratio 2.00397592
Dispersion correction -0.011800443 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.14436 -14.42752 -6.28316
y -0.18186 0.54212 0.36026
z -6.68495 10.69232 4.00737
μ [Debye] 18.96443

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1374.24935225 Eh
Final Single Point Energy -1374.26737755
Nuclear Repulsion 1567.88138172 Eh
Zero point vibrational energy 0.1499898 Eh
Dispersion correction -0.011800443 Eh
Total enthalpy -1374.09524288 Eh
Final Gibbs free energy -1374.16847242 Eh

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