GENERAL INFO

Title: /123-K K1_(123T)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330771
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
N1 N5 1.342218
N1 N6 1.311116
K2 N5 2.557081
K2 N1 2.509637
C3 C4 1.382254
C3 H8 1.078015
C3 N6 1.341224
C4 N5 1.337874
C4 H7 1.078153

Total SCF energy

Value Units
Total Energy -841.47767870 Eh
Nuclear Repulsion 264.53295606 Eh
Electronic Energy -1106.01063476 Eh
One Electron Energy -1679.19768049 Eh
Two Electron Energy 573.18704572 Eh
Potential Energy -1681.32322180 Eh
Kinetic Energy 839.84554310 Eh
Virial Ratio 2.00194338
Dispersion correction -0.001525607 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.47888 8.70236 2.22348
y -3.52285 6.59989 3.07704
z 0.42891 -0.64222 -0.21332
μ [Debye] 9.66469

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -841.4776787 Eh
Final Single Point Energy -841.63102622
Nuclear Repulsion 264.53295606 Eh
Zero point vibrational energy 0.04816633 Eh
Dispersion correction -0.001525607 Eh
Total enthalpy -841.57671147 Eh
Final Gibbs free energy -841.61273569 Eh

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