/SCS-ADC2/optimizations/modified_SCS_parameters heptazine_optT1

Title:	/SCS-ADC2/optimizations/modified_SCS_parameters heptazine_optT1
Browse item:	https://iochem-bd.matter.toronto.edu:443/browse/handle/100/121
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_optT1
C	0.379713	1.351995	0.000041
C	-1.362389	-0.347768	-0.000178
C	-1.833555	1.877774	-0.000244
C	0.981576	-1.006089	0.000163
H	-2.587241	2.651611	-0.000335
C	-0.710084	-2.527213	-0.000053
H	-1.001894	-3.567161	-0.000080
N	0.607909	-2.273335	0.000135
N	-1.702592	-1.624529	-0.000218
N	0.000293	0.000417	0.000014
N	-0.554952	2.286948	-0.000085
N	-2.272754	0.611386	-0.000310
C	2.542882	0.648289	0.000318
H	3.589416	0.916136	0.000429
N	2.258668	-0.661700	0.000321
N	1.665007	1.663241	0.000189

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

MOLECULAR INFO


Multiplicity
Charge

Bond distances

Atom1	Atom2	Distance
C1	N10	1.403824
C1	N16	1.322443
C1	N11	1.322020
C2	N10	1.406462
C2	N12	1.322400
C2	N9	1.321309
C3	N11	1.342479
C3	N12	1.340386
C3	H5	1.080216
C4	N10	1.405692
C4	N15	1.322712
C4	N8	1.321189
C6	N8	1.342222
C6	N9	1.341607
C6	H7	1.080113
C13	N16	1.341936
C13	N15	1.340466
C13	H14	1.080266

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