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

Title:	/1-H'+2-H'/THF 1-H'
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/502951
Program:	Orca 6.1.1 - RELEASE
Author:	Bandeira, Nuno: Calhorda, Maria José: Veiros, Luís Filipe
Formula:	C15H15FeN
Calculation type:	Geometry optimization Minimum
Method:	DFT ( TPSSh )

JOB |

Atomic coordinates [Å]

32
/1-H'+2-H'/THF 1-H'
Fe	-1.123991	0.203995	0.363225
N	0.796421	0.076633	0.053423
C	-1.435183	0.506603	-1.788152
H	-0.550994	1.063206	-2.072238
C	-1.521502	-0.567200	2.204024
C	-0.806192	0.659058	2.327451
C	-2.769370	0.939931	-1.986771
H	-3.070617	1.960646	-2.187467
C	-1.487004	-0.899834	-1.494887
C	1.448804	-1.088430	0.234886
C	2.912892	1.148941	-0.296737
H	3.449035	2.063833	-0.514908
C	-2.852100	-1.281057	-1.524149
C	-2.770065	1.101302	1.203119
H	-3.539438	1.605650	0.640433
C	-1.549602	1.689557	1.685058
H	-1.254996	2.724536	1.592627
C	-3.632158	-0.156484	-1.832548
C	-2.750347	-0.274959	1.517812
C	3.582498	-0.053027	-0.094636
C	1.529883	1.173572	-0.219988
H	4.663061	-0.103003	-0.150447
C	2.829177	-1.190418	0.174337
H	3.298122	-2.153066	0.333861
H	-1.205607	-1.531246	2.574619
H	-3.228051	-2.273130	-1.306757
H	-3.504225	-0.993561	1.236885
H	-4.713784	-0.120099	-1.850813
H	0.971221	2.088234	-0.370683
H	0.826467	-1.949709	0.440106
H	-0.648479	-1.584221	-1.523494
H	0.186519	0.767359	2.740162

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Fe1	N2	1.949405
Fe1	C6	2.041142
Fe1	C3	2.194729
Fe1	C16	2.033539
Fe1	C14	2.054298
Fe1	C9	2.191528
Fe1	C5	2.035018
Fe1	C19	2.051220
N2	C21	1.347589
N2	C10	1.347555
C3	C7	1.416784
C3	C9	1.437621
C3	H4	1.082729
C5	H25	1.080053
C5	C19	1.437481
C5	C6	1.424995
C6	H32	1.080525
C6	C16	1.423817
C7	H8	1.082999
C7	C18	1.403679
C9	C13	1.417630
C9	H31	1.082741
C10	C23	1.385459
C10	H30	1.082229
C11	C21	1.385356
C11	H12	1.082624
C11	C20	1.390663
C13	C18	1.402949
C13	H26	1.082962
C14	H15	1.078386
C14	C16	1.437998
C14	C19	1.411919
C16	H17	1.080054
C18	H28	1.082392
C19	H27	1.078722
C20	C23	1.390503
C20	H22	1.083157
C21	H29	1.082321
C23	H24	1.082612

Solvation input


CPCM Dielectric	-0.01331664070633Eh
Parameters:
Epsilon	7.5650
Refrac	1.4050
Epsilon function type	CPCM
Radii (Å):
Fe	2.4000
N	1.8600
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1899.39047593314285	Eh
Nuclear Repulsion	1583.90879346411020	Eh
Electronic Energy	-3483.28595729682002	Eh
One Electron Energy	-5757.52321803772611	Eh
Two Electron Energy	2274.23726074090609	Eh
Potential Energy	-3793.72024986159886	Eh
Kinetic Energy	1894.32977392845601	Eh
Virial Ratio	2.00267150000720

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.010104423	-0.178427234	2.831677189
y	-0.630069074	0.700918124	0.070849050
z	-2.562859781	3.391938395	0.829078614
μ [Debye]			7.501873245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.39047593	Eh
Dispersion correction	-0.05678155	Eh
Final Single Point Energy	-1899.44772385	Eh
CPCM Dielectric	-0.01331664	Eh
Nuclear Repulsion	1583.90879346	Eh
Zero point vibrational energy	0.25604211	Eh


Total enthalpy	-1899.17547054	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02183438	Eh
Rotational entropy	0.01542939	Eh
Translational entropy	0.02025224	Eh
Final entropy	0.05751602	Eh
Final Gibbs free energy	-1899.23298656	Eh

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