GENERAL INFO

Title: Cyromazine_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285385
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C6H11N6
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

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 C2 1.330238
N1 H13 1.004862
N1 H14 1.002425
C2 N12 1.370022
C2 N3 1.303151
N3 C4 1.349089
C4 N6 1.343403
C4 N5 1.322161
N5 H16 1.003841
N5 H15 1.003839
N6 C7 1.308268
C7 N12 1.369599
C7 N8 1.329676
N8 C9 1.434249
N8 H17 1.007666
C9 C11 1.511029
C9 C10 1.492330
C9 H18 1.084342
C10 C11 1.493817
C10 H19 1.081059
C10 H20 1.079647
C11 H21 1.081992
C11 H22 1.081193
N12 H23 1.008152

Total SCF energy

Value Units
Total Energy -563.65090305 Eh
Nuclear Repulsion 711.11218353 Eh
Electronic Energy -1274.76308658 Eh
One Electron Energy -2159.71139377 Eh
Two Electron Energy 884.94830719 Eh
Potential Energy -1124.43261776 Eh
Kinetic Energy 560.78171471 Eh
Virial Ratio 2.00511641
Dispersion correction -0.007263336 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.02822 8.99379 -0.03443
y 2.37424 -1.43780 0.93643
z 0.74660 -0.89118 -0.14458
μ [Debye] 2.41002

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -563.65090305 Eh
Final Single Point Energy -563.65976683
Nuclear Repulsion 711.11218353 Eh
Zero point vibrational energy 0.19478369 Eh
Dispersion correction -0.007263336 Eh
Total enthalpy -563.45300245 Eh
Final Gibbs free energy -563.50099714 Eh

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