/SCS-ADC2/optimizations/default_parameters pentazine_optS2

Title:	/SCS-ADC2/optimizations/default_parameters pentazine_optS2
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/140
Program:	Orca 5.0.4 - RELEASE
Author:	Pires-Valverde, Danillo
Formula:	C8H5N5
Calculation type:	Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

18
/SCS-ADC2/optimizations/default_parameters pentazine_optS2
C	-0.655160	-1.209817	0.000039
C	1.397733	-0.000014	-0.000150
C	1.384013	-2.266831	-0.000270
C	-0.655135	1.209830	0.000081
H	1.907910	-3.218846	-0.000328
C	1.384061	2.266801	-0.000200
H	1.907976	3.218806	-0.000241
N	0.015004	2.368581	0.000052
N	2.113251	1.190443	-0.000299
N	0.036083	-0.000000	-0.000029
N	0.014955	-2.368582	-0.000030
N	2.113225	-1.190487	-0.000329
C	-2.076296	1.191635	0.000242
C	-2.076321	-1.191593	0.000201
C	-2.804866	0.000029	0.000310
H	-2.549824	2.165476	0.000314
H	-3.887109	0.000040	0.000433
H	-2.549869	-2.165425	0.000240

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	C14	1.421277
C1	N10	1.393367
C1	N11	1.338578
C2	N12	1.388940
C2	N9	1.388940
C2	N10	1.361651
C3	N11	1.372834
C3	N12	1.300102
C3	H5	1.086647
C4	C13	1.421277
C4	N10	1.393367
C4	N8	1.338578
C6	N8	1.372835
C6	N9	1.300102
C6	H7	1.086647
C13	C15	1.396689
C13	H16	1.082864
C14	C15	1.396689
C14	H18	1.082865
C15	H17	1.082242

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