/SCS-ADC2/optimizations/default_parameters heptazine_optS1T1

Title:	/SCS-ADC2/optimizations/default_parameters heptazine_optS1T1
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/135
Program:	Orca 4.2.1 - RELEASE
Author:	Pires-Valverde, Danillo
Formula:	C6H3N7
Calculation type:	Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

16
/SCS-ADC2/optimizations/default_parameters heptazine_optS1T1
C	0.371466	1.321080	-0.055634
C	-1.352771	-0.345165	-0.428355
C	-1.855799	1.837189	0.077611
C	0.958831	-0.981630	-0.055020
H	-2.577239	2.613925	0.308562
C	-0.749235	-2.501519	0.079551
H	-1.010534	-3.528656	0.311603
N	0.620287	-2.265020	-0.026045
N	-1.697172	-1.647365	-0.094013
N	0.021611	0.005451	-0.152724
N	-0.540111	2.285343	-0.027275
N	-2.278843	0.633282	-0.095179
C	2.543549	0.648789	0.037779
H	3.595200	0.916853	0.072310
N	2.269915	-0.651579	0.023818
N	1.680848	1.659020	0.023115

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	N10	1.364809
C1	N16	1.354580
C1	N11	1.327245
C2	N10	1.444932
C2	N9	1.387848
C2	N12	1.387795
C3	N11	1.393872
C3	N12	1.287717
C3	H5	1.084958
C4	N10	1.364645
C4	N15	1.354286
C4	N8	1.327607
C6	N8	1.393798
C6	N9	1.287745
C6	H7	1.084959
C13	N15	1.328920
C13	N16	1.328546
C13	H14	1.085827

Report data

Creative Commons License

This HTML file

Creative Commons License