GENERAL INFO

Title: /124-Na Na_3_124T_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330757
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
Na1 N6 2.324339
Na1 N21 2.256993
Na1 N8 2.393142
C2 H4 1.079859
C2 N7 1.345382
C2 N8 1.317351
C3 H5 1.079715
C3 N7 1.348217
C3 N6 1.314422
N6 N8 1.371032
Na9 N14 2.342605
Na9 N23 2.351521
Na9 N16 2.425558
C10 N16 1.317822
C10 H12 1.080835
C10 N15 1.350142
C11 N14 1.316115
C11 H13 1.080913
C11 N15 1.350100
N14 N16 1.364521
C17 N22 1.335848
C17 N23 1.327694
C17 H19 1.081399
C18 N22 1.335660
C18 N21 1.325488
C18 H20 1.080702
N21 N23 1.367742
Na24 N7 2.310980
Na24 N15 2.306598

Total SCF energy

Value Units
Total Energy -1212.11110281 Eh
Nuclear Repulsion 1372.38519612 Eh
Electronic Energy -2584.49629893 Eh
One Electron Energy -4404.00846447 Eh
Two Electron Energy 1819.51216554 Eh
Potential Energy -2419.34375507 Eh
Kinetic Energy 1207.23265226 Eh
Virial Ratio 2.00404102
Dispersion correction -0.010875240 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.67927 -6.15412 -4.47485
y 2.52880 -4.44223 -1.91343
z -0.04038 0.12107 0.08069
μ [Debye] 12.37206

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1212.11110281 Eh
Final Single Point Energy -1212.12252909
Nuclear Repulsion 1372.38519612 Eh
Zero point vibrational energy 0.14915336 Eh
Dispersion correction -0.010875240 Eh
Total enthalpy -1211.95351393 Eh
Final Gibbs free energy -1212.02110345 Eh

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