Fe_d5h_EDA

Title:	Fe_d5h_EDA
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/1245
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(5H)

ATOM INFO

Atomic coordinates [Å]

21
Fe_d5h_EDA
Fe	0.000000	0.000000	0.000000
C	-0.376100	1.157400	1.592600
C	0.984600	0.715300	1.592600
C	0.984600	-0.715300	1.592600
C	-0.376100	-1.157400	1.592600
C	-1.217000	0.000000	1.592600
C	-0.376100	1.157400	-1.592600
C	-1.217000	0.000000	-1.592600
C	-0.376100	-1.157400	-1.592600
C	0.984600	-0.715300	-1.592600
C	0.984600	0.715300	-1.592600
H	-0.711600	2.190100	1.572300
H	1.863000	1.353600	1.572300
H	1.863000	-1.353600	1.572300
H	-0.711600	-2.190100	1.572300
H	-2.302800	0.000000	1.572300
H	-0.711600	2.190100	-1.572300
H	-2.302800	0.000000	-1.572300
H	-0.711600	-2.190100	-1.572300
H	1.863000	-1.353600	-1.572300
H	1.863000	1.353600	-1.572300

MOLECULAR INFO

Charge:	0
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-26.9079	eV
Kinetic Energy	47.8414	eV
Coulomb (Steric+OrbInt) Energy	-46.5873	eV
XC Energy	-13.7320	eV
Total Bonding Energy	-39.3858	eV

Fit Test

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


Sum-of-Fragments:	0.00112706609642
Orthogonalized Fragments:	0.00113313188212
SCF:	0.00067088459049

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	4.51995098
quad-xy	0.00000000
quad-xz	0.00000000
quad-yy	4.51995098
quad-yz	0.00000000
quad-zz	-9.03990196

Timing

Factor
Cpu	5.41
System	0.23
Elapsed	5.90

Input file

Report data

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