Fe_d5d_EDA

Title:	Fe_d5d_EDA
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/1252
Program:	ADF 2013
Author:	Vlahovic, Filip
Formula:	C 10 H 10 Fe 1
Calculation type:	Single point (Phase gas)
Method(s):	DFT ( OPTX PBEc )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	D(5D)

ATOM INFO

Atomic coordinates [Å]

21
Fe_d5d_EDA
Fe	0.000000	0.000000	0.000000
C	0.000000	1.215700	-1.596300
C	-1.156200	0.375700	-1.596300
C	-0.714600	-0.983500	-1.596300
C	0.714600	-0.983500	-1.596300
C	1.156200	0.375700	-1.596300
H	0.000000	2.301500	-1.572600
H	-2.188900	0.711200	-1.572600
H	-1.352800	-1.862000	-1.572600
H	1.352800	-1.862000	-1.572600
H	2.188900	0.711200	-1.572600
C	0.000000	-1.215700	1.596300
C	-1.156200	-0.375700	1.596300
C	-0.714600	0.983500	1.596300
C	0.714600	0.983500	1.596300
C	1.156200	-0.375700	1.596300
H	0.000000	-2.301500	1.572600
H	-2.188900	-0.711200	1.572600
H	-1.352800	1.862000	1.572600
H	1.352800	1.862000	1.572600
H	2.188900	-0.711200	1.572600

MOLECULAR INFO

Charge:	0
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-26.8741	eV
Kinetic Energy	47.9375	eV
Coulomb (Steric+OrbInt) Energy	-46.6274	eV
XC Energy	-13.7134	eV
Total Bonding Energy	-39.2774	eV

Fit Test

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


Sum-of-Fragments:	0.00110501055740
Orthogonalized Fragments:	0.00111090319532
SCF:	0.00061093350696

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	4.52446884
quad-xy	0.00000000
quad-xz	0.00000000
quad-yy	4.52446884
quad-yz	0.00000000
quad-zz	-9.04893769

Timing

Factor
Cpu	5.37
System	0.22
Elapsed	5.80

Input file

Report data

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