/SCS-ADC2/optimizations/modified_SCS_parameters heptazine_optS0

Title:	/SCS-ADC2/optimizations/modified_SCS_parameters heptazine_optS0
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/123
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/modified_SCS_parameters heptazine_optS0
C	0.377478	1.343700	0.000046
C	-1.352419	-0.344947	-0.000153
C	-1.816751	1.861135	-0.000505
C	0.974941	-0.998756	0.000147
H	-2.573448	2.636323	-0.000049
C	-0.703415	-2.503922	-0.000147
H	-0.996398	-3.546834	0.000050
N	0.602015	-2.273613	0.000122
N	-1.697945	-1.627493	-0.000210
N	0.000000	-0.000000	-0.000028
N	-0.560478	2.284205	-0.000137
N	-2.270012	0.615444	-0.000331
C	2.520168	0.642789	0.000225
H	3.569847	0.910510	0.000581
N	2.258419	-0.656713	0.000319
N	1.668000	1.658172	0.000176

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	N10	1.395715
C1	N16	1.328284
C1	N11	1.328274
C2	N10	1.395717
C2	N12	1.328280
C2	N9	1.328274
C3	N11	1.325598
C3	N12	1.325591
C3	H5	1.083285
C4	N10	1.395716
C4	N8	1.328282
C4	N15	1.328273
C6	N9	1.325601
C6	N8	1.325590
C6	H7	1.083284
C13	N15	1.325601
C13	N16	1.325592
C13	H14	1.083282

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