GENERAL INFO

Title: /124-Na Na_4_124T_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330756
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C6H6N9Na4
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 1

Bond distances

Atom1 Atom2 Distance
Na1 N23 2.290112
Na1 N21 2.373832
Na1 N6 2.348630
C2 N7 1.349462
C2 N8 1.313899
C2 H4 1.080351
C3 N6 1.314582
C3 H5 1.080070
C3 N7 1.347890
N6 N8 1.364541
Na9 N16 2.317751
Na9 N8 2.425241
Na9 N14 2.366981
C10 N16 1.316432
C10 N15 1.348582
C10 H12 1.080751
C11 N15 1.348527
C11 H13 1.080690
C11 N14 1.318099
N14 N16 1.367015
C17 N22 1.347362
C17 H19 1.079509
C17 N23 1.314417
C18 N22 1.342429
C18 H20 1.079718
C18 N21 1.320056
N21 N23 1.374331
Na24 N7 2.248820
Na25 N22 2.338423
Na25 N15 2.314571

Total SCF energy

Value Units
Total Energy -1374.26882980 Eh
Nuclear Repulsion 1512.88107668 Eh
Electronic Energy -2887.14990648 Eh
One Electron Energy -4898.80356696 Eh
Two Electron Energy 2011.65366048 Eh
Potential Energy -2743.01250589 Eh
Kinetic Energy 1368.74367609 Eh
Virial Ratio 2.00403666
Dispersion correction -0.011831364 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.97795 -12.26477 -6.28681
y -1.86022 2.94485 1.08464
z 0.01033 0.29197 0.30230
μ [Debye] 16.23408

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1374.2688298 Eh
Final Single Point Energy -1374.28320331
Nuclear Repulsion 1512.88107668 Eh
Zero point vibrational energy 0.15057714 Eh
Dispersion correction -0.011831364 Eh
Total enthalpy -1374.11086455 Eh
Final Gibbs free energy -1374.18266564 Eh

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