GENERAL INFO

Title: Cyromazine_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285387
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C6H11N6
Calculation type: Geometry optimization Minimum
Method: ( 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 1.330215
N1 H14 1.004946
N1 H13 1.002521
C2 N3 1.371809
C2 N12 1.302478
N3 C4 1.374649
N3 H23 1.006153
C4 N5 1.331436
C4 N6 1.299033
N5 H16 1.004806
N5 H15 1.002374
N6 C7 1.353789
C7 N12 1.347321
C7 N8 1.319867
N8 C9 1.437167
N8 H17 1.007303
C9 C10 1.496256
C9 C11 1.493855
C9 H18 1.081866
C10 C11 1.497605
C10 H19 1.080861
C10 H20 1.080071
C11 H21 1.081905
C11 H22 1.079875

Total SCF energy

Value Units
Total Energy -563.64456267 Eh
Nuclear Repulsion 707.85758486 Eh
Electronic Energy -1271.50214753 Eh
One Electron Energy -2153.75449173 Eh
Two Electron Energy 882.25234420 Eh
Potential Energy -1124.42236499 Eh
Kinetic Energy 560.77780231 Eh
Virial Ratio 2.00511211
Dispersion correction -0.006961345 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.53074 -8.32467 -2.79393
y 1.43465 -0.84819 0.58646
z 1.18523 -1.06098 0.12425
μ [Debye] 7.26323

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -563.64456267 Eh
Nuclear Repulsion 707.85758486 Eh
Zero point vibrational energy 0.19398618 Eh
Dispersion correction -0.006961345 Eh

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