/1-H'+2-H' Ferrocene Low Spin

Title:	/1-H'+2-H' Ferrocene Low Spin
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/502943
Program:	Orca 6.1.0 - 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' Ferrocene Low Spin
Fe	-2.209062	0.273119	0.028362
C	-2.380239	0.954061	-1.882377
H	-2.503142	1.987494	-2.168109
C	-2.780816	-0.259434	1.907839
C	-1.362284	-0.120873	1.837033
C	-3.431122	0.036611	-1.582054
H	-4.487939	0.254646	-1.600024
C	-1.137871	0.275665	-1.702425
C	-1.420918	-1.061094	-1.291415
C	-2.307207	1.900940	1.246102
H	-2.423509	2.921633	0.915287
C	-1.069668	1.214529	1.427904
H	-0.085911	1.624903	1.258879
C	-2.838153	-1.208883	-1.216879
C	-3.364826	0.990302	1.542753
H	-3.318011	-1.159416	2.165064
H	-0.690728	-1.818391	-1.050454
H	-4.421120	1.201344	1.476055
H	-3.367838	-2.097584	-0.909746
H	-0.156217	0.706068	-1.828264
H	-0.638679	-0.897637	2.031359

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	C2	2.035659
Fe1	C8	2.035456
Fe1	C5	2.035572
Fe1	C9	2.035462
Fe1	C10	2.035270
Fe1	C12	2.035483
Fe1	C15	2.035564
Fe1	C4	2.035424
Fe1	C14	2.035365
Fe1	C6	2.035389
C2	C8	1.426913
C2	H3	1.079227
C2	C6	1.426977
C4	H16	1.079218
C4	C15	1.426953
C4	C5	1.427041
C5	H21	1.079226
C5	C12	1.426993
C6	H7	1.079224
C6	C14	1.426962
C8	H20	1.079225
C8	C9	1.426874
C9	H17	1.079230
C9	C14	1.426868
C10	C12	1.426785
C10	H11	1.079249
C10	C15	1.426822
C12	H13	1.079238
C14	H19	1.079206
C15	H18	1.079233

Total SCF energy

	Value	Units
Total Energy	-1650.93262491160135	Eh
Nuclear Repulsion	836.35907224014863	Eh
Electronic Energy	-2487.29169428974728	Eh
One Electron Energy	-3931.87718404902853	Eh
Two Electron Energy	1444.58548975928102	Eh
Potential Energy	-3297.35735977792910	Eh
Kinetic Energy	1646.42473486632775	Eh
Virial Ratio	2.00273798731871

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.001315188	0.001126657	-0.000188531
y	-0.003868539	0.003387943	-0.000480596
z	0.004760874	-0.003960264	0.000800610
μ [Debye]			0.002421378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1650.93262491	Eh
Dispersion correction	-0.03213326	Eh
Final Single Point Energy	-1651.08678512	Eh
Nuclear Repulsion	836.35907224	Eh
Zero point vibrational energy	0.16891837	Eh


Total enthalpy	-1650.90840782	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.00900806	Eh
Rotational entropy	0.01386987	Eh
Translational entropy	0.01975045	Eh
Final entropy	0.04262838	Eh
Final Gibbs free energy	-1650.9510362	Eh

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