GENERAL INFO

Title: /124-K K2_124T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330754
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C2H2N3K2
Calculation type: Geometry optimization Minimum
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 N7 1.314972
C1 N6 1.348594
C1 H3 1.080334
C2 N6 1.348583
C2 H4 1.080322
C2 N5 1.314980
N5 N7 1.367120
K8 N6 2.626228
K9 N5 2.608486
K9 N7 2.608732

Total SCF energy

Value Units
Total Energy -1441.42867809 Eh
Nuclear Repulsion 412.88349826 Eh
Electronic Energy -1854.31217635 Eh
One Electron Energy -2790.78654270 Eh
Two Electron Energy 936.47436634 Eh
Potential Energy -2880.48413546 Eh
Kinetic Energy 1439.05545736 Eh
Virial Ratio 2.00164915
Dispersion correction -0.002170229 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.84428 0.43931 1.28358
y 0.00385 -0.00854 -0.00469
z 0.05507 -0.07597 -0.02091
μ [Debye] 3.26307

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1441.42867809 Eh
Final Single Point Energy -1441.4782035
Nuclear Repulsion 412.88349826 Eh
Zero point vibrational energy 0.04943024 Eh
Dispersion correction -0.002170229 Eh
Total enthalpy -1441.42032738 Eh
Final Gibbs free energy -1441.46260666 Eh

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