GENERAL INFO

Title: /124-K K4_124T3_con2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330959
Program: Orca 5.0.4 - RELEASE
Author: Lee, Arthur
Formula: C6H6N9K4
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
C1 N6 1.344547
C1 H3 1.080300
C1 N7 1.317900
C2 N6 1.344518
C2 H4 1.080345
C2 N5 1.317920
N5 N7 1.369391
C8 N14 1.317140
C8 H10 1.080680
C8 N13 1.346521
C9 H11 1.080692
C9 N13 1.346522
C9 N12 1.317204
N12 N14 1.367177
C15 H17 1.080711
C15 N20 1.350212
C15 N21 1.314317
C16 N19 1.314306
C16 H18 1.080777
C16 N20 1.350212
N19 N21 1.365624
K22 N20 2.594821
K23 N19 2.695475
K23 N13 2.709870
K23 N21 2.693240
K24 N6 2.754846
K24 N12 2.653373
K24 N14 2.650969
K25 N7 2.576601
K25 N5 2.575396

Total SCF energy

Value Units
Total Energy -3124.86648697 Eh
Nuclear Repulsion 1559.00015270 Eh
Electronic Energy -4683.86663967 Eh
One Electron Energy -7380.40281595 Eh
Two Electron Energy 2696.53617629 Eh
Potential Energy -6242.78080291 Eh
Kinetic Energy 3117.91431594 Eh
Virial Ratio 2.00222975
Dispersion correction -0.006856920 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.63416 1.20221 3.83637
y 0.69211 -1.47374 -0.78163
z 0.60420 -1.08441 -0.48021
μ [Debye] 10.02619

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3124.86648697 Eh
Final Single Point Energy -3124.87347533
Nuclear Repulsion 1559.0001527 Eh
Zero point vibrational energy 0.14760806 Eh
Dispersion correction -0.006856920 Eh
Total enthalpy -3124.70580861 Eh
Final Gibbs free energy -3124.77699761 Eh

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