Fe_d5d_Cp2_EDA

Title:	Fe_d5d_Cp2_EDA
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/1251
Program:	ADF 2013
Author:	Vlahovic, Filip
Formula:	C 10 H 10
Calculation type:	Single point (Phase gas)
Method(s):	DFT ( OPTX PBEc )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	C(5V)

ATOM INFO

Atomic coordinates [Å]

20
Fe_d5d_Cp2_EDA
C	0.375700	1.156200	-1.596300
C	-0.983500	0.714600	-1.596300
C	-0.983500	-0.714600	-1.596300
C	0.375700	-1.156200	-1.596300
C	1.215700	0.000000	-1.596300
H	0.711200	2.188900	-1.572600
H	-1.862000	1.352800	-1.572600
H	-1.862000	-1.352800	-1.572600
H	0.711200	-2.188900	-1.572600
H	2.301500	0.000000	-1.572600
C	-0.375700	-1.156200	1.596300
C	-1.215700	0.000000	1.596300
C	-0.375700	1.156200	1.596300
C	0.983500	0.714600	1.596300
C	0.983500	-0.714600	1.596300
H	-0.711200	-2.188900	1.572600
H	-2.301500	0.000000	1.572600
H	-0.711200	2.188900	1.572600
H	1.862000	1.352800	1.572600
H	1.862000	-1.352800	1.572600

MOLECULAR INFO

Charge:	-2
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	3.7231	eV
Kinetic Energy	-3.2412	eV
Coulomb (Steric+OrbInt) Energy	2.5410	eV
XC Energy	1.4347	eV
Total Bonding Energy	4.4576	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00077060390944
Orthogonalized Fragments:	0.00074794409557
SCF:	0.00091485753726

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)


quad-xx	14.05840311
quad-xy	0.00000000
quad-xz	0.00000000
quad-yy	14.05840311
quad-yz	0.00000000
quad-zz	-28.11680622

Timing

Factor
Cpu	4.21
System	0.17
Elapsed	4.64

Input file

Report data

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