/1-H+2-H/THF 2-H

Title:	/1-H+2-H/THF 2-H
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/502949
Program:	Orca 6.1.1 - RELEASE
Author:	Bandeira, Nuno: Calhorda, Maria José: Veiros, Luís Filipe
Formula:	C17H15FeN
Calculation type:	Geometry optimization
Method:	DFT ( TPSSh )

JOB |

Atomic coordinates [Å]

34
/1-H+2-H/THF 2-H
Fe	-1.650329	0.226684	-0.000851
N	0.518997	-0.022320	0.003853
C	-1.784277	1.298765	-2.062279
H	-1.348095	2.279622	-2.191283
C	-2.044483	-0.768099	2.070606
C	-1.080167	0.272760	2.211211
C	-3.137792	1.014264	-1.748373
H	-3.911011	1.744905	-1.557897
C	-1.098503	0.057174	-2.209231
C	1.190174	-0.038702	1.169379
C	2.565641	-0.270647	-1.190799
H	3.075116	-0.359461	-2.142717
C	-2.036451	-0.989254	-1.968880
C	-3.098655	1.235176	1.677875
H	-3.855688	1.965100	1.428222
C	-1.736887	1.512336	1.957074
H	-1.274371	2.489193	1.988691
C	-3.292662	-0.394512	-1.691133
C	-3.288579	-0.168785	1.747276
C	3.268997	-0.286542	0.005617
C	1.182316	-0.136525	-1.160763
H	4.348139	-0.388884	0.006295
C	2.573731	-0.169587	1.201194
H	3.089854	-0.178013	2.153649
C	0.369372	-0.114021	-2.439131
H	0.757111	0.692016	-3.070415
H	0.566812	-1.045620	-2.979488
C	0.385083	0.086961	2.446866
H	0.794125	0.923850	3.021844
H	0.565319	-0.811550	3.046102
H	-1.857144	-1.823903	2.209444
H	-1.822337	-2.048442	-2.007445
H	-4.215516	-0.692421	1.560918
H	-4.204340	-0.922006	-1.448824

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

MOLECULAR INFO


Multiplicity	5
Charge	0

Bond distances

Atom1	Atom2	Distance
Fe1	C9	2.282584
Fe1	N2	2.183575
Fe1	C6	2.284825
N2	C21	1.345127
N2	C10	1.345064
C3	C9	1.425984
C3	H4	1.081193
C3	C7	1.418267
C5	H31	1.081246
C5	C19	1.418272
C5	C6	1.425855
C6	C28	1.495664
C6	C16	1.425628
C7	H8	1.080734
C7	C18	1.418418
C9	C25	1.495600
C9	C13	1.425667
C10	C28	1.515235
C10	C23	1.390098
C11	C21	1.390136
C11	H12	1.083328
C11	C20	1.387939
C13	H32	1.081301
C13	C18	1.417366
C14	H15	1.080840
C14	C16	1.417456
C14	C19	1.418448
C16	H17	1.081282
C18	H34	1.080796