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

Title:	/1-H''+2-H'' 1-H''
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/502945
Program:	Orca 6.1.1 - RELEASE
Author:	Bandeira, Nuno: Calhorda, Maria José: Veiros, Luís Filipe
Formula:	C13H13FeN
Calculation type:	Geometry optimization Minimum
Method:	DFT ( TPSSh )

JOB |

Atomic coordinates [Å]

28
/1-H''+2-H'' 1-H''
Fe	-1.196636	1.380863	1.945388
C	-1.276407	0.490582	3.795283
H	-1.610421	-0.516250	3.996988
C	-0.593857	1.782207	0.018989
C	-0.726176	0.368847	0.176635
C	-2.095919	1.659082	3.742746
H	-3.164846	1.691289	3.890267
C	0.073636	0.879512	3.548718
C	0.077892	2.284969	3.286922
C	-2.767501	1.348618	0.659307
H	-3.796657	1.481521	0.957615
C	-2.066393	0.106119	0.590671
H	-2.473787	-0.867638	0.819428
C	-1.257082	2.770364	3.428130
C	-1.854439	2.388000	0.306774
H	0.310708	2.296987	-0.270128
H	0.946246	2.876468	3.036197
H	-2.071789	3.445395	0.289103
H	-1.578708	3.791980	3.292503
N	0.762156	-1.107280	1.344673
C	1.388789	-0.200613	1.979276
C	1.268122	-0.058134	3.460637
H	2.148975	0.386616	3.926436
H	1.032592	-1.011557	3.933458
C	0.378228	-0.655350	-0.001257
H	1.215228	-0.184973	-0.532068
H	0.026337	-1.504005	-0.590196
H	1.805432	0.677541	1.465838

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	C4	2.058017
Fe1	C2	2.054526
Fe1	C12	2.053462
Fe1	C5	2.091410
Fe1	C10	2.030434
Fe1	C14	2.032951
Fe1	C15	2.032753
Fe1	C6	2.028943
Fe1	C9	2.059501
Fe1	C8	2.106089
C2	H3	1.079797
C2	C6	1.428199
C2	C8	1.426421
C4	H16	1.080197
C4	C15	1.427891
C4	C5	1.428267
C5	C12	1.427107
C5	C25	1.516685
C6	C14	1.427438
C6	H7	1.079539
C8	C22	1.521097
C8	C9	1.429638
C9	H17	1.080173
C9	C14	1.427482
C10	H11	1.079728
C10	C12	1.428309
C10	C15	1.427682
C12	H13	1.080047
C14	H19	1.079600
C15	H18	1.079647
N20	C21	1.271784
N20	C25	1.470772
C21	C22	1.493081
C21	H28	1.099256
C22	H23	1.091180
C22	H24	1.089977
C25	H26	1.097080
C25	H27	1.091280

Solvation input


CPCM Dielectric	-0.00901977936387Eh
Parameters:
Epsilon	7.5650
Refrac	1.4050
Epsilon function type	CPCM
Radii (Å):
Fe	2.4000
C	2.0400
H	1.3200
N	1.8600

Total SCF energy

	Value	Units
Total Energy	-1821.95308996835843	Eh
Nuclear Repulsion	1391.08370772318835	Eh
Electronic Energy	-3213.02777724676071	Eh
One Electron Energy	-5269.62547090610042	Eh
Two Electron Energy	2056.59769365933971	Eh
Potential Energy	-3639.22364648834446	Eh
Kinetic Energy	1817.27055651998603	Eh
Virial Ratio	2.00257668481535

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	3.907866205	-3.803018107	0.104848099
y	-1.546490340	2.521369186	0.974878846
z	-0.540799168	0.608535194	0.067736026
μ [Debye]			2.498175046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1821.95308997	Eh
Dispersion correction	-0.05092822	Eh
Final Single Point Energy	-1822.02792367	Eh
CPCM Dielectric	-0.00901978	Eh
Nuclear Repulsion	1391.08370772	Eh
Zero point vibrational energy	0.22600835	Eh


Total enthalpy	-1821.78944319	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01384779	Eh
Rotational entropy	0.01476511	Eh
Translational entropy	0.02010585	Eh
Final entropy	0.04871875	Eh
Final Gibbs free energy	-1821.83816193	Eh

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