/SCS-ADC2/optimizations/default_parameters heptazine_optS1S2

Title:	/SCS-ADC2/optimizations/default_parameters heptazine_optS1S2
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/133
Program:	Orca 5.0.4 - RELEASE
Author:	Pires-Valverde, Danillo
Formula:	C6H3N7
Calculation type:	Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

16
/SCS-ADC2/optimizations/default_parameters heptazine_optS1S2
C	0.389383	1.386086	0.000027
C	-1.351539	-0.327594	-0.000147
C	-1.823868	1.872593	-0.000194
C	0.983436	-0.983452	0.000174
H	-2.588320	2.644296	-0.000428
C	-0.746136	-2.656088	-0.000124
H	-1.036971	-3.690938	-0.000015
N	0.539487	-2.216780	0.000098
N	-1.615452	-1.611571	-0.000206
N	0.015193	0.054081	0.000020
N	-0.561840	2.319715	-0.000090
N	-2.289070	0.623352	-0.000272
C	2.532249	0.648893	0.000379
H	3.586741	0.909601	0.000340
N	2.278958	-0.659952	0.000345
N	1.687750	1.687757	0.000201

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	N10	1.383566
C1	N16	1.332953
C1	N11	1.332850
C2	N10	1.419025
C2	N12	1.335389
C2	N9	1.310819
C3	N11	1.338893
C3	N12	1.333047
C3	H5	1.086237
C4	N10	1.419144
C4	N15	1.335301
C4	N8	1.310797
C6	N9	1.358944
C6	N8	1.358609
C6	H7	1.074942
C13	N16	1.338812
C13	N15	1.333128
C13	H14	1.086241

Report data

Creative Commons License

This HTML file

Creative Commons License