GENERAL INFO

Title: /124-Na Na_4_124T_3_con2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330963
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
C1 N6 1.345011
C1 H3 1.079634
C1 N7 1.315607
C2 H4 1.079728
C2 N5 1.315442
C2 N6 1.345181
N5 N7 1.373309
C8 N13 1.347228
C8 H10 1.079963
C8 N14 1.314748
C9 N12 1.314842
C9 H11 1.080004
C9 N13 1.347341
N12 N14 1.369303
C15 N20 1.351439
C15 H17 1.080057
C15 N21 1.311641
C16 N20 1.351375
C16 H18 1.080068
C16 N19 1.311529
N19 N21 1.367624
Na22 N20 2.226988
Na23 N13 2.305722
Na23 N21 2.344435
Na23 N19 2.345312
Na24 N6 2.339522
Na24 N14 2.304335
Na24 N12 2.319107
Na25 N5 2.242132
Na25 N7 2.242229

Total SCF energy

Value Units
Total Energy -1374.24855812 Eh
Nuclear Repulsion 1266.90497305 Eh
Electronic Energy -2641.15353117 Eh
One Electron Energy -4409.38363516 Eh
Two Electron Energy 1768.23010399 Eh
Potential Energy -2743.23727858 Eh
Kinetic Energy 1368.98872046 Eh
Virial Ratio 2.00384213
Dispersion correction -0.006213996 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.84815 0.80427 3.65242
y -0.31075 0.77882 0.46807
z 0.46295 -0.89398 -0.43103
μ [Debye] 9.42354

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1374.24855812 Eh
Final Single Point Energy -1374.27121869
Nuclear Repulsion 1266.90497305 Eh
Zero point vibrational energy 0.14959264 Eh
Dispersion correction -0.006213996 Eh
Total enthalpy -1374.1017597 Eh
Final Gibbs free energy -1374.1713067 Eh

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