GENERAL INFO

Title: /124-K K3_124T2_iso3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330956
Program: Orca 5.0.4 - RELEASE
Author: Lee, Arthur
Formula: C4H4N6K3
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 N7 2.591680
C2 N7 1.350403
C2 H4 1.081591
C2 N8 1.314134
C3 N7 1.350428
C3 N6 1.314220
C3 H5 1.081657
N6 N8 1.365418
K9 N6 2.713392
K9 N8 2.704762
K9 N16 2.711353
K9 N14 2.711240
C10 H12 1.081610
C10 N16 1.314260
C10 N15 1.350641
C11 N14 1.314219
C11 H13 1.081595
C11 N15 1.350420
N14 N16 1.365128
K17 N15 2.591565

Total SCF energy

Value Units
Total Energy -2283.16201946 Eh
Nuclear Repulsion 931.21641631 Eh
Electronic Energy -3214.37843577 Eh
One Electron Energy -4976.40594808 Eh
Two Electron Energy 1762.02751231 Eh
Potential Energy -4561.40701637 Eh
Kinetic Energy 2278.24499691 Eh
Virial Ratio 2.00215825
Dispersion correction -0.004523047 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00633 -0.02263 -0.01630
y 0.04469 -0.09676 -0.05207
z 0.05891 -0.22343 -0.16452
μ [Debye] 0.44057

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2283.16201946 Eh
Final Single Point Energy -2283.16724022
Nuclear Repulsion 931.21641631 Eh
Zero point vibrational energy 0.09816133 Eh
Dispersion correction -0.004523047 Eh
Total enthalpy -2283.05377195 Eh
Final Gibbs free energy -2283.11364463 Eh

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