GENERAL INFO

Title: /124-Na Na_4_124T_3_con5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330960
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C6H6N9Na4
Calculation type: Geometry optimization
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 N21 2.335992
Na1 N6 2.288675
Na1 N23 2.372268
C2 N7 1.333815
C2 N8 1.329568
C2 H4 1.082752
C3 N7 1.333795
C3 N6 1.329680
C3 H5 1.082843
N6 N8 1.362487
Na9 N16 2.338168
Na9 N14 2.361292
Na9 N8 2.285818
C10 N16 1.311101
C10 H12 1.080872
C10 N15 1.351726
C11 N15 1.351214
C11 N14 1.312339
C11 H13 1.080776
N14 N16 1.367294
C17 H19 1.080803
C17 N23 1.312290
C17 N22 1.351451
C18 N21 1.311191
C18 N22 1.351596
C18 H20 1.080879
N21 N23 1.367293
Na24 N15 2.226837
Na25 N22 2.225475

Total SCF energy

Value Units
Total Energy -1374.21490459 Eh
Nuclear Repulsion 1284.38684412 Eh
Electronic Energy -2658.60174870 Eh
One Electron Energy -4443.95586778 Eh
Two Electron Energy 1785.35411907 Eh
Potential Energy -2742.86585834 Eh
Kinetic Energy 1368.65095376 Eh
Virial Ratio 2.00406528
Dispersion correction -0.006948418 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.75573 1.81109 1.05536
y 2.20384 -5.19886 -2.99502
z -5.26415 12.07325 6.80910
μ [Debye] 19.09697

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1374.21490459 Eh
Final Single Point Energy -1374.24138003
Nuclear Repulsion 1284.38684412 Eh
Zero point vibrational energy 0.14894195 Eh
Dispersion correction -0.006948418 Eh
Total enthalpy -1374.07132159 Eh
Final Gibbs free energy -1374.14500855 Eh

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