GENERAL INFO

Title: /123-K K3_123T3_higher_energy_geom
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330765
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C6H6N9K3
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 N6 1.319693
N1 N7 1.329116
K2 N6 2.758957
K2 N12 2.759370
K2 N8 2.786396
K2 N18 2.942694
K2 N22 2.963668
K2 N1 2.814165
K3 N22 2.927215
K3 N1 2.622558
K3 N7 2.642375
K3 N18 2.847638
C4 H14 1.077716
C4 N7 1.340024
C4 C5 1.381276
C5 N6 1.339974
C5 H15 1.077384
N8 N11 1.328413
N8 N12 1.320435
C9 C10 1.381665
C9 H16 1.077527
C9 N12 1.339817
C10 H17 1.077657
C10 N11 1.339725
K13 N11 2.659793
K13 N8 2.643410
K13 N18 2.735209
K13 N21 2.840553
N18 N21 1.330211
N18 N22 1.322964
C19 N22 1.342738
C19 H23 1.078028
C19 C20 1.384285
C20 H24 1.078008
C20 N21 1.343369

Total SCF energy

Value Units
Total Energy -2525.00840199 Eh
Nuclear Repulsion 1745.89467144 Eh
Electronic Energy -4270.90307342 Eh
One Electron Energy -6942.30252446 Eh
Two Electron Energy 2671.39945104 Eh
Potential Energy -5043.98032985 Eh
Kinetic Energy 2518.97192787 Eh
Virial Ratio 2.00239640
Dispersion correction -0.010195851 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.95288 -2.16422 -1.21134
y -5.53438 8.48277 2.94839
z 0.52306 -0.65660 -0.13355
μ [Debye] 8.10917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2525.00840199 Eh
Final Single Point Energy -2525.0186044
Nuclear Repulsion 1745.89467144 Eh
Zero point vibrational energy 0.14643383 Eh
Dispersion correction -0.010195851 Eh
Total enthalpy -2524.85154941 Eh
Final Gibbs free energy -2524.92186857 Eh

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