/SCS-ADC2/optimizations/modified_SCS_parameters heptazine_optS1

Title:	/SCS-ADC2/optimizations/modified_SCS_parameters heptazine_optS1
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/122
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_optS1
C	0.380628	1.354903	0.000015
C	-1.363696	-0.347820	-0.000201
C	-1.834164	1.878976	-0.000260
C	0.983068	-1.007086	0.000138
H	-2.588827	2.652077	-0.000285
C	-0.710160	-2.527922	-0.000051
H	-1.002354	-3.568029	-0.000048
N	0.608980	-2.276582	0.000151
N	-1.705432	-1.626404	-0.000201
N	0.000000	-0.000001	-0.000103
N	-0.555790	2.290145	-0.000075
N	-2.276065	0.610897	-0.000298
C	2.544324	0.648948	0.000320
H	3.591181	0.915953	0.000464
N	2.261222	-0.663742	0.000335
N	1.667087	1.665686	0.000204

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	N10	1.407353
C1	N16	1.323466
C1	N11	1.323464
C2	N10	1.407354
C2	N9	1.323465
C2	N12	1.323463
C3	N12	1.342870
C3	N11	1.342870
C3	H5	1.080371
C4	N10	1.407353
C4	N15	1.323466
C4	N8	1.323466
C6	N8	1.342871
C6	N9	1.342870
C6	H7	1.080370
C13	N15	1.342871
C13	N16	1.342870
C13	H14	1.080371

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