/Fe13/Fe13_oxo_CF3CO2(-) BS_2_S=55

Title:	/Fe13/Fe13_oxo_CF3CO2(-) BS_2_S=55_2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/1313
Program:	ADF 2013
Author:	Bandeira, Nuno
Formula:	C 20 H 16 Bi 6 F 30 Fe 13 O 50
Calculation type:	Single point (Phase gas)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

135
/Fe13/Fe13_oxo_CF3CO2(-) BS_2_S=55_2
Fe	0.000000	0.000000	0.000000
Fe	1.704700	1.642000	-2.403900
Fe	-1.704700	1.642000	-2.403900
Fe	1.654000	-1.741500	-2.365300
Fe	-1.654000	-1.741500	-2.365300
Fe	3.371000	0.000000	0.000000
Fe	0.000000	3.359600	-0.099100
Fe	-3.371000	0.000000	0.000000
Fe	1.654000	1.741500	2.365300
Fe	1.704700	-1.642100	2.403900
Fe	-1.654000	1.741500	2.365300
Fe	-1.704700	-1.642100	2.403900
Fe	0.000000	-3.359600	0.099100
O	1.401500	2.144800	-5.728600
O	-1.401500	2.144800	-5.728600
F	2.437200	4.067100	-7.019100
F	-2.437200	4.067100	-7.019100
Bi	0.000000	0.000000	-4.699000
C	-2.352500	2.777300	-5.103700
F	-4.269800	3.567500	-6.188200
C	2.352500	2.777300	-5.103700
C	3.060900	3.846200	-5.932200
C	-3.060900	3.846200	-5.932200
F	4.269800	3.567500	-6.188200
O	0.000000	1.520600	-3.168800
O	0.000000	-1.600300	-3.095300
O	2.013600	-0.017000	-3.612800
O	-2.013600	-0.017000	-3.612800
O	-2.462200	2.813600	-3.934300
O	2.462200	2.813600	-3.934300
F	3.010800	4.872200	-5.203800
F	-3.010800	4.872200	-5.203800
Bi	3.322700	3.326700	0.016100
O	3.688500	1.557900	-1.571500
O	1.484200	2.942000	-1.138900
O	1.468800	0.096000	-0.972900
Bi	-3.322700	3.326700	0.016100
O	-3.688500	1.557900	-1.571500
O	-1.484200	2.942000	-1.138900
O	-1.468800	0.096000	-0.972900
Bi	3.322700	-3.326700	-0.016100
O	2.675900	-2.850800	-3.742400
O	3.711600	-1.472800	-1.419200
O	1.493900	-2.937700	-1.086400
Bi	-3.322700	-3.326700	-0.016100
O	-2.675900	-2.850800	-3.742400
O	-3.711600	-1.472800	-1.419200
O	-1.493900	-2.937700	-1.086400
O	3.934900	4.207700	2.444300
O	2.983900	1.465900	0.979400
O	1.565100	3.795900	1.568400
O	5.896600	2.360900	0.234400
O	2.997400	-1.378600	1.099000
O	5.392200	0.105000	-0.160500
O	0.000000	5.436500	-0.248300
O	-1.565100	3.795900	1.568400
O	0.000000	1.628000	1.052900
O	-3.934900	4.207700	2.444300
O	-2.983900	1.465900	0.979400
O	-2.997400	-1.378600	1.099000
O	-5.392200	-0.105000	0.160500
O	3.934900	-4.207800	-2.444300
O	1.530400	-3.508100	1.590600
C	3.630700	-3.707900	-3.606600
O	-3.934900	-4.207800	-2.444300
O	-1.530400	-3.508100	1.590600
O	-5.896600	-2.360900	-0.234400
C	-3.630700	-3.707900	-3.606600
Bi	0.000000	0.000000	4.699000
O	2.675900	2.850800	3.742400
O	0.000000	2.345100	3.516100
C	3.630700	3.707900	3.606600
C	6.229600	1.115600	0.047900
O	0.000000	-2.194100	3.747400
O	0.000000	-1.348200	1.042500
O	2.870300	-2.446600	3.925100
O	-2.675900	2.850800	3.742400
C	-3.630700	3.707900	3.606600
O	-2.870300	-2.446600	3.925100
C	-6.229600	-1.115600	-0.047900
O	0.000000	-5.436500	0.248300
C	4.389200	-4.163600	-4.879100
C	-4.389200	-4.163600	-4.879100
O	2.161900	-1.340500	5.734700
O	-2.161900	-1.340500	5.734700
C	4.389200	4.163600	4.879100
C	7.721500	0.880000	-0.172900
C	2.691300	-2.389900	5.172800
C	-4.389200	4.163600	4.879100
C	-2.691300	-2.389900	5.172800
C	-7.721500	-0.880000	0.172900
F	5.054700	-5.216600	-4.609000
F	5.177500	-3.275200	-5.390700
F	3.469000	-4.445100	-5.712700
F	-5.054700	-5.216600	-4.609000
F	-5.177500	-3.275200	-5.390700
F	-3.469000	-4.445100	-5.712700
F	-3.917600	-2.529400	7.127200
C	-3.838600	-3.020300	5.956700
F	-4.961000	-2.919900	5.379400
F	-3.513300	-4.235500	6.034400
F	3.917600	-2.529400	7.127200
F	3.513300	-4.235500	6.034400
C	3.838600	-3.020300	5.956700
F	4.961000	-2.919900	5.379400
F	5.054700	5.216600	4.609000
F	5.177500	3.275200	5.390700
F	3.469000	4.445100	5.712700
F	8.393400	1.928000	0.085900
F	8.002600	0.476500	-1.340700
F	8.008400	-0.017900	0.663300
F	-5.054700	5.216600	4.609000
F	-5.177500	3.275200	5.390700
F	-3.469000	4.445100	5.712700
F	-8.008400	0.017800	-0.663300
F	-8.393400	-1.928000	-0.085900
F	-8.002600	-0.476500	1.340700
O	1.600300	0.000000	3.095300
O	-1.520700	0.000000	3.168800
H	1.596400	-4.179300	2.310200
H	-0.002900	-2.872600	4.458200
H	-1.553500	-4.259900	2.224600
H	4.586200	-1.455600	-1.871100
H	4.521000	1.597400	-2.090100
H	2.816000	-0.060300	-4.183300
H	-4.603600	-1.637600	-1.800200
H	0.006400	3.160900	4.064800
H	2.037700	4.442300	2.143400
H	-1.935600	4.526300	2.113000
H	-4.511500	1.556800	-2.110800
H	-2.820700	-0.081700	-4.174700
H	0.677900	-5.962900	0.729800
H	-0.269600	-5.998400	-0.520400
H	0.517300	5.906300	0.451200
H	0.231400	5.856500	-1.111700

MOLECULAR INFO

Charge:	3
Multiplicity:	56
Spin polarization:	55

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.24
System	0.09
Elapsed	0.74

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.34
System	0.09
Elapsed	0.60

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.33
System	0.08
Elapsed	0.46

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	4.66
System	0.10
Elapsed	4.81

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.34
System	0.09
Elapsed	0.47

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.54
System	0.08
Elapsed	0.67

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-854.9710	eV
Kinetic Energy	1374.9119	eV
Coulomb (Steric+OrbInt) Energy	-351.5633	eV
XC Energy	-1180.3519	eV
Total Bonding Energy	-1011.9742	eV

Fit Test

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


Sum-of-Fragments:	0.00078011937646
Orthogonalized Fragments:	0.00576002581921
SCF:	0.00239841163226

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-42.93138132	-25.21792582	-1.01550149	118.82333379	8.18298962	-75.89195248

S**2

	exact	expectation value
Total S2 (S squared)	783.75000	788.55118

Timing

Factor
Cpu	119294.91
System	4094.64
Elapsed	123728.79

Input file

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

S**2

Timing

Input file