GENERAL INFO

Title: /123-K K2_123T2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330772
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C4H4N6K2
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
N1 N5 1.325981
N1 N4 1.325972
C2 H14 1.077638
C2 N5 1.339815
C2 C3 1.380415
C3 H13 1.077641
C3 N4 1.339802
N6 N10 1.325974
N6 N9 1.325987
C7 H12 1.077640
C7 N10 1.339801
C7 C8 1.380414
C8 H11 1.077638
C8 N9 1.339813
K15 N1 2.683466
K15 N4 2.731770
K15 N6 2.682257
K15 N9 2.731159
K16 N6 2.683606
K16 N10 2.732129
K16 N1 2.682057
K16 N5 2.731029

Total SCF energy

Value Units
Total Energy -1683.30347800 Eh
Nuclear Repulsion 940.07313982 Eh
Electronic Energy -2623.37661782 Eh
One Electron Energy -4181.19549676 Eh
Two Electron Energy 1557.81887894 Eh
Potential Energy -3363.09234869 Eh
Kinetic Energy 1679.78887069 Eh
Virial Ratio 2.00209229
Dispersion correction -0.005465058 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00009 -0.00048 -0.00057
y -0.00087 0.00083 -0.00004
z 0.57299 -0.56872 0.00427
μ [Debye] 0.01095

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1683.303478 Eh
Final Single Point Energy -1683.33941466
Nuclear Repulsion 940.07313982 Eh
Zero point vibrational energy 0.0975984 Eh
Dispersion correction -0.005465058 Eh
Total enthalpy -1683.22858194 Eh
Final Gibbs free energy -1683.2819985 Eh

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