/1-H'+2-H'/THF Ferrocene High Spin

Title:	/1-H'+2-H'/THF Ferrocene High Spin
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/502954
Program:	Orca 6.1.1 - RELEASE
Author:	Bandeira, Nuno: Calhorda, Maria José: Veiros, Luís Filipe
Formula:	C10H10Fe
Calculation type:	Geometry optimization Minimum
Method:	DFT ( TPSSh )

JOB |

Atomic coordinates [Å]

21
/1-H'+2-H'/THF Ferrocene High Spin
Fe	0.307669	0.155698	-0.000039
C	0.979101	0.612277	-2.032079
H	1.861575	1.220166	-2.172347
C	-1.218678	-0.079690	1.827789
C	-0.382736	-1.227759	1.834421
C	-0.368584	1.085560	-1.963030
H	-0.680620	2.118968	-2.007794
C	0.943583	-0.815064	-1.945297
C	-0.413461	-1.209765	-1.823630
C	0.962048	0.630910	2.031662
H	1.828099	1.262010	2.171841
C	0.962337	-0.797414	1.959338
H	1.834550	-1.433770	1.999213
C	-1.219999	-0.040824	-1.835342
C	-0.396939	1.069942	1.949375
H	-2.292713	-0.079118	1.708450
H	-0.768779	-2.222863	-1.700807
H	-0.735619	2.095240	1.985732
H	-2.294281	-0.011736	-1.721967
H	1.799200	-1.473944	-1.976971
H	-0.711425	-2.250700	1.719185

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	C2	2.188258
Fe1	C12	2.275120
Fe1	C8	2.265126
Fe1	C10	2.186744
Fe1	C6	2.274927
Fe1	C15	2.265509
C2	H3	1.080724
C2	C6	1.430042
C2	C8	1.430418
C4	C5	1.420178
C4	H16	1.080645
C4	C15	1.418341
C5	C12	1.417753
C5	H21	1.080613
C6	C14	1.417728
C6	H7	1.080418
C8	H20	1.080373
C8	C9	1.418506
C9	C14	1.420234
C9	H17	1.080604
C10	H11	1.080732
C10