GENERAL INFO

Title: /124-K K4_124T3_con3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330958
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
K1 N8 2.582961
K1 N6 2.582609
C2 N8 1.317194
C2 H4 1.081159
C2 N7 1.345613
C3 N6 1.317396
C3 H5 1.081054
C3 N7 1.345651
N6 N8 1.368925
K9 N7 2.735554
K9 N15 2.677317
C10 N16 1.316240
C10 H12 1.081502
C10 N15 1.348038
C11 H13 1.081779
C11 N15 1.348214
C11 N14 1.316426
N14 N16 1.366073
K17 N16 2.692048
K17 N22 2.728105
K17 N24 2.723056
K17 N14 2.688189
C18 N23 1.350629
C18 N24 1.314339
C18 H20 1.081628
C19 N23 1.350846
C19 N22 1.314146
C19 H21 1.081709
N22 N24 1.364867
K25 N23 2.584324

Total SCF energy

Value Units
Total Energy -3124.86101901 Eh
Nuclear Repulsion 1556.03199792 Eh
Electronic Energy -4680.89301694 Eh
One Electron Energy -7374.48818956 Eh
Two Electron Energy 2693.59517262 Eh
Potential Energy -6242.79334813 Eh
Kinetic Energy 3117.93232912 Eh
Virial Ratio 2.00222221
Dispersion correction -0.006857681 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.86869 -0.35597 -1.22467
y -0.74870 1.36061 0.61191
z 0.23439 -0.12129 0.11310
μ [Debye] 3.49165

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3124.86101901 Eh
Final Single Point Energy -3124.86787861
Nuclear Repulsion 1556.03199792 Eh
Zero point vibrational energy 0.14735154 Eh
Dispersion correction -0.006857681 Eh
Total enthalpy -3124.69946944 Eh
Final Gibbs free energy -3124.77347971 Eh

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