/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/100/502948
Program:	Orca 6.1.1 - RELEASE
Author:	Bandeira, Nuno: Calhorda, Maria José: Veiros, Luís Filipe
Formula:	C17H15FeN
Calculation type:	Geometry optimization Minimum
Method:	DFT ( TPSSh )

JOB |

Atomic coordinates [Å]

34
/1-H+2-H/THF 1-H
Fe	0.036086	0.020969	-0.272019
N	-0.766841	1.141315	2.408501
C	-0.309780	-1.591527	0.975307
H	0.173917	-1.767311	1.925170
C	0.043572	2.096222	-0.339402
C	1.088822	1.692097	0.542739
C	0.178065	-2.003578	-0.300406
H	1.099289	-2.534500	-0.489294
C	-1.551261	-0.908624	0.789839
C	0.411624	1.442073	2.933472
C	-1.223114	-0.359938	4.192799
H	-1.844896	-1.134838	4.625728
C	-1.800413	-0.855792	-0.611707
C	1.458064	0.723171	-1.531784
H	1.887194	0.126204	-2.322973
C	1.942582	0.816148	-0.191587
H	2.817759	0.319231	0.202157
C	-0.747366	-1.547222	-1.286461
C	0.276788	1.519596	-1.622910
C	-0.065152	0.079225	4.837094
C	-1.515270	0.181259	2.945412
H	0.199268	-0.318945	5.810378
C	0.801005	0.948900	4.179566
H	1.764433	1.205404	4.604756
C	-2.441109	-0.403029	1.909185
H	-3.035604	-1.225870	2.316832
H	-3.125058	0.357665	1.524433
C	1.304873	2.178753	1.962320
H	2.350352	2.048042	2.248964
H	1.093459	3.253168	1.997805
H	-0.783998	2.735354	-0.071616
H	-2.645136	-0.371750	-1.080156
H	-0.345771	1.638013	-2.497354
H	-0.647289	-1.663967	-2.355577

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	C5	2.076360
Fe1	C3	2.067750
Fe1	C18	2.025367
Fe1	C13	2.063208
Fe1	C9	2.123995
Fe1	C16	2.067246
Fe1	C14	2.025368
Fe1	C7	2.029718
Fe1	C6	2.136528
Fe1	C19	2.031927
N2	C21	1.330461
N2	C10	1.324700
C3	C9	1.428996
C3	H4	1.080325
C3	C7	1.426612
C5	C6	1.426197
C5	C19	1.426282
C5	H31	1.079385
C6	C28	1.516154
C6	C16	1.426684
C7	H8	1.079912
C7	C18	1.427231
C9	C13	1.424500
C9	C25	1.516704
C10	C23	1.395560
C10	C28	1.511201
C11	C20	1.396014
C11	C21	1.390764
C11	H12	1.083748
C13	H32	1.080416
C13	C18	1.429082
C14	C16	1.428121
C14	H15	1.080047
C14	C19	1.427589
C16	H17	1.080692
C18	H34	1.080118
C19	H33	1.079933
C20	C23	1.392446
C20	H22	1.084315
C21	C25	1.507427
C23	H24	1.083870
C25	H26	1.093923
C25	H27	1.092921
C28	H30	1.095592
C28	H29	1.091914

Solvation input


CPCM Dielectric	-0.00913476919292Eh
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	-1975.69246811768085	Eh
Nuclear Repulsion	1896.57768212706537	Eh
Electronic Energy	-3872.26102479668316	Eh
One Electron Energy	-6484.48271931247291	Eh
Two Electron Energy	2612.22169451578975	Eh
Potential Energy	-3945.94042835503296	Eh
Kinetic Energy	1970.24796023735234	Eh
Virial Ratio	2.00276336176472

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.179057153	0.115461938	0.294519091
y	-0.033772936	-0.314846550	-0.348619486
z	6.694047109	-6.060932950	0.633114159
μ [Debye]			1.983759892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1975.69246812	Eh
Dispersion correction	-0.06723128	Eh
Final Single Point Energy	-1975.76019662	Eh
CPCM Dielectric	-0.00913477	Eh
Nuclear Repulsion	1896.57768213	Eh
Zero point vibrational energy	0.27243952	Eh


Total enthalpy	-1975.47269145	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01829677	Eh
Rotational entropy	0.01549843	Eh
Translational entropy	0.02037507	Eh
Final entropy	0.05417027	Eh
Final Gibbs free energy	-1975.52686172	Eh

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