/SCS-ADC2/optimizations/modified_SCS_parameters pentazine_optS1T1

Title:	/SCS-ADC2/optimizations/modified_SCS_parameters pentazine_optS1T1
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/124
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_optS1T1
C	-0.387632	-1.222409	0.000000
C	1.693578	-0.000051	-0.000000
C	1.621730	-2.261853	-0.000000
C	-0.387507	1.222373	0.000000
H	2.171219	-3.194370	-0.000000
C	1.621847	2.261760	-0.000000
H	2.171271	3.194322	-0.000000
N	0.307345	2.361848	0.000000
N	2.365606	1.149015	-0.000000
N	0.327766	0.000046	-0.000000
N	0.307375	-2.361898	0.000000
N	2.365584	-1.148901	-0.000000
C	-1.778323	1.191921	-0.000000
C	-1.778410	-1.191871	0.000000
C	-2.515782	-0.000020	-0.000000
H	-2.256499	2.160910	0.000000
H	-3.592517	0.000011	-0.000000
H	-2.256650	-2.160833	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	1.416401
C1	C14	1.391113
C1	N11	1.334717
C2	N10	1.365812
C2	N9	1.331155
C2	N12	1.330958
C3	N12	1.338649
C3	N11	1.318157
C3	H5	1.082371
C4	N10	1.416227
C4	C13	1.391149
C4	N8	1.334625
C6	N9	1.338424
C6	N8	1.318307
C6	H7	1.082376
C13	C15	1.401631
C13	H16	1.080552
C14	C15	1.401509
C14	H18	1.080556
C15	H17	1.076735

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