Title: /SCS-ADC2/optimizations/default_parameters pentazine_optS1T1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/142
Program: Orca 4.2.1 - RELEASE
Author: Pires-Valverde, Danillo
Formula: C8H5N5
Calculation type: Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO

Multiplicity
Charge

Bond distances

Atom1 Atom2 Distance
C1 N10 1.446255
C1 C14 1.431803
C1 N11 1.316901
C2 N10 1.416243
C2 N9 1.387342
C2 N12 1.278847
C3 N12 1.392832
C3 N11 1.327815
C3 H5 1.081119
C4 C13 1.433182
C4 N10 1.361770
C4 N8 1.313963
C6 N8 1.382861
C6 N9 1.289162
C6 H7 1.086619
C13 C15 1.417570
C13 H16 1.081647
C14 C15 1.368271
C14 H18 1.083686
C15 H17 1.082812

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