GENERAL INFO

Title: /124-K K4_124T3_con4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330957
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 C3 3.007979
K1 N7 3.042393
K1 C2 3.008229
K1 N23 2.684969
K1 N21 2.697933
K1 N8 3.010137
K1 N6 3.009637
C2 H4 1.081812
C2 N7 1.341883
C2 N8 1.328126
C3 N7 1.341881
C3 N6 1.328228
C3 H5 1.081861
N6 N8 1.368321
K9 N16 2.703640
K9 N8 2.727815
K9 N6 2.729120
K9 N14 2.724773
C10 N16 1.314230
C10 H12 1.081648
C10 N15 1.350451
C11 H13 1.081568
C11 N14 1.314477
C11 N15 1.350792
N14 N16 1.364939
C17 H19 1.081604
C17 N23 1.314011
C17 N22 1.350346
C18 H20 1.081437
C18 N21 1.314358
C18 N22 1.350298
N21 N23 1.365479
K24 N15 2.589187
K25 N22 2.591763

Total SCF energy

Value Units
Total Energy -3124.84251238 Eh
Nuclear Repulsion 1666.80325640 Eh
Electronic Energy -4791.64576878 Eh
One Electron Energy -7595.02433116 Eh
Two Electron Energy 2803.37856238 Eh
Potential Energy -6243.32547268 Eh
Kinetic Energy 3118.48296030 Eh
Virial Ratio 2.00203931
Dispersion correction -0.007078931 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.39466 0.20526 0.59992
y 2.70820 -5.86848 -3.16029
z -4.26091 9.11477 4.85386
μ [Debye] 14.80089

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3124.84251238 Eh
Final Single Point Energy -3124.85563265
Nuclear Repulsion 1666.8032564 Eh
Zero point vibrational energy 0.14727828 Eh
Dispersion correction -0.007078931 Eh
Total enthalpy -3124.6874114 Eh
Final Gibbs free energy -3124.76092916 Eh

Report data Creative Commons License
This HTML file Creative Commons License