GENERAL INFO

Title: /123-K K3_123T3_lowest_energy
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330766
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C6H6N9K3
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 N5 1.326402
N1 N4 1.326147
C2 C3 1.380113
C2 N5 1.338822
C2 H14 1.077447
C3 N4 1.338850
C3 H13 1.077436
N6 N9 1.326063
N6 N10 1.326323
C7 H12 1.077445
C7 C8 1.379836
C7 N10 1.338926
C8 N9 1.338949
C8 H11 1.077469
K15 N6 2.816997
K15 N1 2.814199
K15 N10 2.648631
K15 N5 2.649370
K16 N18 2.813035
K16 N21 2.648948
K16 N4 2.649179
K16 N1 2.810279
K17 N6 2.820742
K17 N22 2.649516
K17 N9 2.648035
K17 N18 2.820254
N18 N21 1.326174
N18 N22 1.326157
C19 N22 1.338875
C19 H24 1.077476
C19 C20 1.379857
C20 H23 1.077445
C20 N21 1.338899

Total SCF energy

Value Units
Total Energy -2525.01099010 Eh
Nuclear Repulsion 1629.93801561 Eh
Electronic Energy -4154.94900572 Eh
One Electron Energy -6709.86266520 Eh
Two Electron Energy 2554.91365948 Eh
Potential Energy -5044.02914008 Eh
Kinetic Energy 2519.01814998 Eh
Virial Ratio 2.00237904
Dispersion correction -0.008939630 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.06866 0.10531 0.03665
y 0.01730 -0.03085 -0.01355
z 0.19799 -0.25797 -0.05999
μ [Debye] 0.18197

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2525.0109901 Eh
Final Single Point Energy -2525.02000845
Nuclear Repulsion 1629.93801561 Eh
Zero point vibrational energy 0.14623888 Eh
Dispersion correction -0.008939630 Eh
Total enthalpy -2524.85276479 Eh
Final Gibbs free energy -2524.92559567 Eh

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