GENERAL INFO

Title: /123-K K4_123T3_higher_energy_geom
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330763
Program: Orca 5.0.2 - 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
N1 N7 1.331110
N1 N6 1.324430
K2 N7 2.721313
K2 N12 2.649897
K2 N8 2.820866
K3 N7 2.945041
K3 N8 2.900608
K3 N14 2.838901
K3 N1 2.924395
K3 N18 2.765512
C4 N7 1.342960
C4 C5 1.379613
C4 H24 1.077652
C5 N6 1.338820
C5 H25 1.076924
N8 N12 1.329470
N8 N11 1.326339
C9 C10 1.380930
C9 N12 1.340497
C9 H23 1.077333
C10 H22 1.077342
C10 N11 1.341297
K13 N14 2.764522
K13 N17 2.754491
K13 N11 2.671847
N14 N17 1.329086
N14 N18 1.324895
C15 C16 1.383525
C15 N18 1.342529
C15 H21 1.077534
C16 H20 1.077644
C16 N17 1.342872
K19 N18 2.973044
K19 N1 2.799116
K19 N6 2.643447
K19 N14 2.877591

Total SCF energy

Value Units
Total Energy -3124.83681350 Eh
Nuclear Repulsion 2094.00824689 Eh
Electronic Energy -5218.84506039 Eh
One Electron Energy -8443.72030188 Eh
Two Electron Energy 3224.87524149 Eh
Potential Energy -6242.65165574 Eh
Kinetic Energy 3117.81484224 Eh
Virial Ratio 2.00225221
Dispersion correction -0.013761898 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.48868 3.87850 0.38981
y -0.46288 0.76952 0.30664
z -8.29200 10.34447 2.05247
μ [Debye] 5.36711

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3124.8368135 Eh
Final Single Point Energy -3124.85349278
Nuclear Repulsion 2094.00824689 Eh
Zero point vibrational energy 0.14718185 Eh
Dispersion correction -0.013761898 Eh
Total enthalpy -3124.68510517 Eh
Final Gibbs free energy -3124.75652282 Eh

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