/SCS-ADC2/optimizations/modified_SCS_parameters pentazine_optS1

Title:	/SCS-ADC2/optimizations/modified_SCS_parameters pentazine_optS1
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/126
Program:	Orca 4.2.1 - RELEASE
Author:	Pires-Valverde, Danillo
Formula:	C8H5N5
Calculation type:	Geometry optimization
Method:

JOB |

Atomic coordinates [Å]

18
/SCS-ADC2/optimizations/modified_SCS_parameters pentazine_optS1
C	-0.382924	-1.230633	0.000000
C	1.713292	-0.000017	0.000000
C	1.638180	-2.272293	-0.000000
C	-0.382898	1.230640	-0.000000
H	2.181463	-3.205891	-0.000000
C	1.638227	2.272261	0.000000
H	2.181530	3.205846	0.000000
N	0.292172	2.359406	-0.000000
N	2.361421	1.152771	0.000000
N	0.295226	-0.000003	0.000000
N	0.292123	-2.359411	0.000000
N	2.361397	-1.152820	-0.000000
C	-1.785574	1.204866	-0.000000
C	-1.785599	-1.204829	0.000000
C	-2.482762	0.000025	0.000000
H	-2.286162	2.160888	-0.000000
H	-3.562907	0.000036	-0.000000
H	-2.286205	-2.160842	0.000000

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	N10	1.405111
C1	C14	1.402912
C1	N11	1.315229
C2	N10	1.418066
C2	N12	1.322496
C2	N9	1.322494
C3	N11	1.348873
C3	N12	1.332765
C3	H5	1.080167
C4	N10	1.405110
C4	C13	1.402913
C4	N8	1.315231
C6	N8	1.348873
C6	N9	1.332767
C6	H7	1.080166
C13	C15	1.392018
C13	H16	1.079151
C14	C15	1.392016
C14	H18	1.079151
C15	H17	1.080145

Report data

Creative Commons License

This HTML file

Creative Commons License