GENERAL INFO

Title: /124-K K3_124T3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330750
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
K1 N8 2.751067
K1 N6 2.681836
K1 N23 2.666516
K1 N21 2.664572
C2 H4 1.083677
C2 N7 1.346047
C2 N8 1.318322
C3 N6 1.317410
C3 H5 1.080789
C3 N7 1.346720
N6 N8 1.367300
K9 N21 2.911458
K9 N8 3.030757
K9 N23 2.924082
K9 N14 2.698123
K9 N16 2.768245
C10 H12 1.081839
C10 N16 1.320883
C10 N15 1.348554
C11 N14 1.318492
C11 H13 1.082308
C11 N15 1.348650
N14 N16 1.362300
C17 H19 1.081921
C17 N23 1.327136
C17 N22 1.339636
C18 N22 1.339472
C18 H20 1.081798
C18 N21 1.327682
N21 N23 1.373558
K24 N7 2.664822
K24 N15 2.687185

Total SCF energy

Value Units
Total Energy -2525.05286846 Eh
Nuclear Repulsion 1717.40210747 Eh
Electronic Energy -4242.45497594 Eh
One Electron Energy -6885.44838604 Eh
Two Electron Energy 2642.99341011 Eh
Potential Energy -5044.08291173 Eh
Kinetic Energy 2519.03004326 Eh
Virial Ratio 2.00239093
Dispersion correction -0.010637203 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.55337 -2.22791 -2.78127
y -2.37241 4.53690 2.16449
z 3.55885 -6.36559 -2.80674
μ [Debye] 11.45172

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2525.05286846 Eh
Final Single Point Energy -2525.06419618
Nuclear Repulsion 1717.40210747 Eh
Zero point vibrational energy 0.14775062 Eh
Dispersion correction -0.010637203 Eh
Total enthalpy -2524.89591916 Eh
Final Gibbs free energy -2524.96589849 Eh

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