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

Title:	/1-H'+2-H'/THF Ferrocene Low Spin
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/502955
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 Low Spin
Fe	-2.209084	0.273089	0.028374
C	-2.380441	0.955123	-1.882505
H	-2.503212	1.989176	-2.167870
C	-2.781298	-0.260370	1.907986
C	-1.361570	-0.121669	1.837129
C	-3.432148	0.036795	-1.582021
H	-4.489394	0.255094	-1.599403
C	-1.136951	0.276167	-1.702447
C	-1.420207	-1.061804	-1.291062
C	-2.307297	1.901901	1.245628
H	-2.423585	2.922874	0.914132
C	-1.068687	1.214861	1.427647
H	-0.084558	1.625218	1.257750
C	-2.838735	-1.209753	-1.216456
C	-3.365866	0.990466	1.542591
H	-3.318753	-1.160915	2.164688
H	-0.689545	-1.819098	-1.049427
H	-4.422612	1.201412	1.475130
H	-3.368691	-2.098544	-0.908393
H	-0.154885	0.707016	-1.827487
H	-0.637738	-0.899037	2.030908

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	2.036171
Fe1	C8	2.035981
Fe1	C5	2.036101
Fe1	C9	2.035971
Fe1	C10	2.035775
Fe1	C12	2.036027
Fe1	C15	2.036081
Fe1	C4	2.035915
Fe1	C14	2.035898
Fe1	C6	2.035950
C2	C8	1.428170
C2	H3	1.079709
C2	C6	1.428182
C4	H16	1.079692
C4	C15	1.428224
C4	C5	1.428246
C5	H21	1.079715
C5	C12	1.428205
C6	H7	1.079688
C6	C14	1.428166
C8	H20	1.079685
C8	C9	1.428159
C9	H17	1.079698
C9	C14	1.428172
C10	C12	1.428044
C10	H11	1.079721
C10	C15	1.428100
C12	H13	1.079707
C14	H19	1.079678
C15	H18	1.079704

Solvation input


CPCM Dielectric	-0.00605081040363Eh
Parameters:
Epsilon	7.5650
Refrac	1.4050
Epsilon function type	CPCM
Radii (Å):
Fe	2.4000
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1651.06010522916199	Eh
Nuclear Repulsion	922.87120107655039	Eh
Electronic Energy	-2573.92525937047367	Eh
One Electron Energy	-4104.89823632450589	Eh
Two Electron Energy	1530.97297695403222	Eh
Potential Energy	-3298.11332585594664	Eh
Kinetic Energy	1647.05322062678488	Eh
Virial Ratio	2.00243275964140

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.001053634	0.000074689	-0.000978945
y	-0.003544808	0.002707449	-0.000837360
z	0.004676714	-0.003257887	0.001418827
μ [Debye]			0.004871092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1651.06010523	Eh
Dispersion correction	-0.03212621	Eh
Final Single Point Energy	-1651.09225291	Eh
CPCM Dielectric	-0.00605081	Eh
Nuclear Repulsion	922.87120108	Eh
Zero point vibrational energy	0.16852589	Eh


Total enthalpy	-1650.91423031	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.00908947	Eh
Rotational entropy	0.01387087	Eh
Translational entropy	0.01975045	Eh
Final entropy	0.04271079	Eh
Final Gibbs free energy	-1650.9569411	Eh

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