GENERAL INFO

Title: /123-K K3_123T2_drawbridge
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330768
Program: Orca 5.0.2 - RELEASE
Author: Lee, Arthur
Formula: C4H4N6K3
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 1

Bond distances

Atom1 Atom2 Distance
N1 N4 1.329916
N1 N5 1.329912
C2 H14 1.078004
C2 N5 1.344887
C2 C3 1.383295
C3 H13 1.078006
C3 N4 1.344894
N6 N9 1.326556
N6 N10 1.326551
C7 N10 1.338078
C7 H12 1.077094
C7 C8 1.380953
C8 H11 1.077096
C8 N9 1.338075
K15 N9 2.613658
K15 N6 2.704142
K15 N1 3.036332
K15 N4 2.848119
K16 N10 2.613742
K16 N6 2.703824
K16 N5 2.848332
K16 N1 3.034363
K17 C2 3.142315
K17 N5 2.916464
K17 C3 3.142398
K17 N1 2.763894
K17 N4 2.916608

Total SCF energy

Value Units
Total Energy -2283.13411832 Eh
Nuclear Repulsion 1106.33356232 Eh
Electronic Energy -3389.46768064 Eh
One Electron Energy -5322.39563145 Eh
Two Electron Energy 1932.92795081 Eh
Potential Energy -4561.29393114 Eh
Kinetic Energy 2278.15981282 Eh
Virial Ratio 2.00218348
Dispersion correction -0.006935576 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.07486 -11.26064 -5.18578
y -0.00269 0.00392 0.00124
z 6.21333 -8.15021 -1.93688
μ [Debye] 14.07059

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2283.13411832 Eh
Final Single Point Energy -2283.14106208
Nuclear Repulsion 1106.33356232 Eh
Zero point vibrational energy 0.09806351 Eh
Dispersion correction -0.006935576 Eh
Total enthalpy -2283.02728232 Eh
Final Gibbs free energy -2283.08694838 Eh

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