GENERAL INFO

Title: /123-K K3_123T2_min_energy_geom
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330767
Program: Orca 5.0.4 - RELEASE
Author: Lee, Arthur
Formula: C4H4N6K3
Calculation type: Geometry optimization Minimum
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 N6 1.323582
N1 N7 1.325636
K2 N6 2.742330
K2 N1 2.827871
K2 N8 2.828717
K2 N12 2.741862
K3 N8 3.050969
K3 N7 2.733354
K3 N1 2.724197
C4 N7 1.343946
C4 C5 1.383155
C4 H17 1.077825
C5 N6 1.344713
C5 H16 1.077805
N8 N12 1.323656
N8 N11 1.326010
C9 H14 1.077812
C9 C10 1.383029
C9 N12 1.344624
C10 H15 1.077827
C10 N11 1.343927
K13 N1 3.050437
K13 N8 2.723464
K13 N11 2.735095

Total SCF energy

Value Units
Total Energy -2283.14858388 Eh
Nuclear Repulsion 1205.19996665 Eh
Electronic Energy -3488.34855052 Eh
One Electron Energy -5518.58326089 Eh
Two Electron Energy 2030.23471036 Eh
Potential Energy -4561.23778475 Eh
Kinetic Energy 2278.08920088 Eh
Virial Ratio 2.00222089
Dispersion correction -0.007597379 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00573 -0.00600 -0.00027
y 0.00164 -0.00465 -0.00300
z -3.25802 3.35924 0.10122
μ [Debye] 0.25739

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2283.14858388 Eh
Final Single Point Energy -2283.15618941
Nuclear Repulsion 1205.19996665 Eh
Zero point vibrational energy 0.09847461 Eh
Dispersion correction -0.007597379 Eh
Total enthalpy -2283.04238092 Eh
Final Gibbs free energy -2283.10022868 Eh

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