/SCS-ADC2/optimizations/modified_SCS_parameters pentazine_optT1

Title:	/SCS-ADC2/optimizations/modified_SCS_parameters pentazine_optT1
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/125
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_optT1
C	-0.384378	-1.224556	0.000000
C	1.712847	-0.000023	0.000000
C	1.626995	-2.267125	-0.000000
C	-0.384347	1.224565	0.000000
H	2.175319	-3.198533	-0.000000
C	1.627051	2.267083	-0.000000
H	2.175381	3.198490	-0.000000
N	0.296552	2.358097	-0.000000
N	2.364005	1.149400	0.000000
N	0.309868	0.000001	0.000000
N	0.296508	-2.358100	-0.000000
N	2.363982	-1.149436	-0.000000
C	-1.781899	1.201441	-0.000000
C	-1.781929	-1.201405	0.000000
C	-2.495647	0.000021	0.000000
H	-2.273009	2.162454	-0.000000
H	-3.574233	0.000031	-0.000000
H	-2.273066	-2.162404	-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	1.407664
C1	C14	1.397743
C1	N11	1.322319
C2	N10	1.402979
C2	N9	1.321053
C2	N12	1.321033
C3	N12	1.338797
C3	N11	1.333594
C3	H5	1.080824
C4	N10	1.407655
C4	C13	1.397743
C4	N8	1.322315
C6	N9	1.338774
C6	N8	1.333608
C6	H7	1.080826
C13	C15	1.397443
C13	H16	1.079229
C14	C15	1.397433
C14	H18	1.079229
C15	H17	1.078586

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