GENERAL INFO

Title: /124-Na Na_3_124T_2_isomer2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330758
Program: Orca 5.0.4 - RELEASE
Author: Lee, Arthur
Formula: C4H4N6Na3
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
C1 H3 1.080481
C1 N6 1.341921
C1 N7 1.329389
C2 N5 1.329261
C2 H4 1.080461
C2 N6 1.342163
N5 N7 1.372444
C8 N13 1.342321
C8 H10 1.079848
C8 N14 1.323643
C9 N13 1.342116
C9 H11 1.079858
C9 N12 1.323852
N12 N14 1.382845
Na15 N13 2.415669
Na15 N7 2.339266
Na15 N5 2.339222
Na16 C2 2.657670
Na16 N5 2.578468
Na16 N7 2.577930
Na16 C1 2.656882
Na17 N14 2.330650
Na17 N12 2.330979

Total SCF energy

Value Units
Total Energy -970.17716259 Eh
Nuclear Repulsion 812.77555412 Eh
Electronic Energy -1782.95271671 Eh
One Electron Energy -2947.14621578 Eh
Two Electron Energy 1164.19349907 Eh
Potential Energy -1936.23787955 Eh
Kinetic Energy 966.06071696 Eh
Virial Ratio 2.00426106
Dispersion correction -0.006395256 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.77781 -8.88961 -4.11180
y -1.91669 3.61256 1.69587
z -0.01609 0.02933 0.01325
μ [Debye] 11.30544

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.17716259 Eh
Final Single Point Energy -970.20808474
Nuclear Repulsion 812.77555412 Eh
Zero point vibrational energy 0.09996761 Eh
Dispersion correction -0.006395256 Eh
Total enthalpy -970.09316902 Eh
Final Gibbs free energy -970.14941098 Eh

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