GENERAL INFO

Title: /124-K K_124T
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330755
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C2H2N3K
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 0

Bond distances

Atom1 Atom2 Distance
C1 N6 1.337974
C1 H3 1.081568
C1 N7 1.324570
C2 N5 1.324573
C2 N6 1.337974
C2 H4 1.081567
N5 N7 1.373179
K8 N5 2.528549
K8 N7 2.528541

Total SCF energy

Value Units
Total Energy -841.64069539 Eh
Nuclear Repulsion 272.80394049 Eh
Electronic Energy -1114.44463588 Eh
One Electron Energy -1696.20813311 Eh
Two Electron Energy 581.76349723 Eh
Potential Energy -1681.52582162 Eh
Kinetic Energy 839.88512624 Eh
Virial Ratio 2.00209025
Dispersion correction -0.001292904 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.71084 -10.02867 -4.31783
y 0.00101 -0.00179 -0.00078
z -0.00093 0.00188 0.00095
μ [Debye] 10.97505

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -841.64069539 Eh
Final Single Point Energy -841.65378181
Nuclear Repulsion 272.80394049 Eh
Zero point vibrational energy 0.04868608 Eh
Dispersion correction -0.001292904 Eh
Total enthalpy -841.59897759 Eh
Final Gibbs free energy -841.634941 Eh

Report data Creative Commons License
This HTML file Creative Commons License