GENERAL INFO

Title: /123-K K3_123T2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330769
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C4H4N6K3
Calculation type: Geometry optimization
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
N1 N7 1.329665
N1 N6 1.324146
K2 N6 2.645715
K2 N1 3.008608
K2 N12 2.654398
K2 N8 3.052108
K3 N7 2.551067
K3 N1 2.718363
C4 C5 1.379059
C4 N7 1.337865
C4 H14 1.077005
C5 H15 1.077192
C5 N6 1.339386
N8 N12 1.324363
N8 N11 1.329935
C9 C10 1.378679
C9 N12 1.339862
C9 H16 1.077263
C10 H17 1.077033
C10 N11 1.337828
K13 N11 2.550807
K13 N8 2.723450

Total SCF energy

Value Units
Total Energy -2283.12763682 Eh
Nuclear Repulsion 991.55393611 Eh
Electronic Energy -3274.68157293 Eh
One Electron Energy -5094.69527050 Eh
Two Electron Energy 1820.01369756 Eh
Potential Energy -4561.30297741 Eh
Kinetic Energy 2278.17534058 Eh
Virial Ratio 2.00217380
Dispersion correction -0.005799336 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.43378 0.80377 0.36998
y -1.50717 2.04944 0.54227
z 0.20749 -0.80233 -0.59483
μ [Debye] 2.25171

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2283.12763682 Eh
Final Single Point Energy -2283.13348757
Nuclear Repulsion 991.55393611 Eh
Zero point vibrational energy 0.09778353 Eh
Dispersion correction -0.005799336 Eh
Total enthalpy -2283.02142316 Eh
Final Gibbs free energy -2283.07901762 Eh

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