GENERAL INFO

Title: /124-K K4_124T3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330749
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C6H6N9K4
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
K1 N6 2.736196
K1 N21 2.683859
K1 N23 2.671110
C2 N7 1.348416
C2 N8 1.316903
C2 H4 1.081334
C3 N6 1.316842
C3 H5 1.080761
C3 N7 1.347525
N6 N8 1.363876
K9 N8 2.840955
K9 N21 2.984915
K9 N23 2.984695
K9 N16 2.701931
K9 N14 2.710203
C10 N16 1.328339
C10 N15 1.342242
C10 H12 1.081082
C11 N15 1.342297
C11 H13 1.081074
C11 N14 1.328420
N14 N16 1.366729
C17 N22 1.345007
C17 H19 1.080258
C17 N23 1.320908
C18 N22 1.344533
C18 H20 1.080332
C18 N21 1.321354
N21 N23 1.370719
K24 N7 2.621759
K25 N16 2.932790
K25 N22 2.737116
K25 N15 3.048017
K25 C11 2.981710
K25 N14 2.932658
K25 C10 2.982132

Total SCF energy

Value Units
Total Energy -3124.87682497 Eh
Nuclear Repulsion 1941.33711997 Eh
Electronic Energy -5066.21394494 Eh
One Electron Energy -8141.14119384 Eh
Two Electron Energy 3074.92724890 Eh
Potential Energy -6242.72181313 Eh
Kinetic Energy 3117.84498816 Eh
Virial Ratio 2.00225535
Dispersion correction -0.010457666 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.13900 -14.31359 -7.17459
y -2.97880 3.13938 0.16058
z 0.08602 -0.04222 0.04379
μ [Debye] 18.24126

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3124.87682497 Eh
Final Single Point Energy -3124.88731184
Nuclear Repulsion 1941.33711997 Eh
Zero point vibrational energy 0.14836864 Eh
Dispersion correction -0.010457666 Eh
Total enthalpy -3124.71592996 Eh
Final Gibbs free energy -3124.7925476 Eh

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