/Fe13/Fe13_oxo_CCl3CO2(-) BS_4_S=35

Title:	/Fe13/Fe13_oxo_CCl3CO2(-) BS_4_S=35_2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/1321
Program:	ADF 2013
Author:	Bandeira, Nuno
Formula:	C 24 H 36 Bi 6 Cl 36 Fe 13 O 64
Calculation type:	Single point (Phase gas)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

179
/Fe13/Fe13_oxo_CCl3CO2(-) BS_4_S=35_2
Cl	4.606500	-1.481100	-5.705300
Cl	5.698000	-3.951200	-4.624900
C	4.493400	-3.116300	-5.145000
C	3.471600	-3.125100	-3.993100
Cl	4.054300	-4.132100	-6.531700
O	3.658100	-2.468200	-3.034000
O	2.377400	-3.823200	-4.329700
Fe	2.326400	-1.777800	-1.683000
Bi	-0.131900	-3.341000	-3.313800
O	1.080000	-1.528700	-0.006600
O	3.054900	-0.002200	-1.580500
O	0.950900	-1.469900	-2.962300
O	1.498300	-3.668800	-1.546000
O	3.657400	-2.132200	-0.124100
O	5.789200	-1.507500	-2.193300
O	-1.087100	-2.939600	-1.401500
O	-1.641900	-1.544300	-3.591300
O	-2.565300	-4.310200	-3.633000
O	-0.409200	-5.771000	-2.209100
O	0.209600	-2.267100	-5.744600
Fe	0.105100	-3.384800	0.019600
Fe	2.437300	-1.769700	1.536500
Fe	0.000000	0.000000	0.000000
Bi	4.712800	0.000000	-0.153600
Fe	2.332100	1.769700	-1.692000
Fe	-0.220600	0.000000	-3.380400
Fe	-2.426800	-1.624800	-1.670100
C	-3.571000	-3.994000	-2.899700
C	-0.477700	-6.100900	-1.015700
C	0.345000	-1.089300	-6.078100
O	1.573100	-3.676200	1.478600
O	-1.026800	-2.987100	1.546600
O	-0.230100	-5.387000	-0.008800
O	3.151300	0.002200	1.378200
O	1.167900	-1.484200	2.964500
O	3.928700	-2.496700	2.706300
O	1.078200	1.528700	-0.063700
O	-1.114700	0.019900	-1.514000
O	-1.013700	-0.019900	1.583300
O	3.657700	2.132200	-0.114300
O	5.588100	1.432800	-2.230800
O	5.721500	-1.432800	1.862200
O	5.919800	1.507500	1.811700
O	0.972400	1.484200	-3.034200
O	1.473400	3.676200	-1.577900
O	3.744100	2.496700	-2.956400
O	-1.655900	1.507300	-3.655400
O	0.089500	-0.072500	-5.403600
O	-3.114600	-1.465200	0.116700
O	-3.706700	-0.060000	-2.028200
O	-3.821100	-2.975500	-2.334300
C	-4.656600	-5.140400	-2.790000
C	-0.765300	-7.622200	-0.682200
C	0.621400	-0.821100	-7.576200
Bi	0.130400	-3.392600	3.360700
Fe	-2.317900	-1.612500	1.852900
Fe	2.431100	1.777800	1.527900
Fe	0.000000	0.000000	3.387500
C	5.130700	-2.150600	2.687300
Fe	0.103600	3.384800	-0.026400
Fe	-2.433700	1.612500	-1.698000
Fe	-2.312900	1.624800	1.824600
C	4.944800	2.150500	-3.015700
Bi	-0.088700	3.392600	-3.362100
Bi	-4.668100	0.000000	0.152100
Cl	-4.963700	-5.364900	-1.042300
Cl	-4.225100	-6.658700	-3.468600
Cl	-6.142300	-4.540200	-3.511500
Cl	0.699100	-8.295500	0.026900
Cl	-2.007100	-7.701900	0.494300
Cl	-1.184100	-8.511300	-2.088500
Cl	1.885500	0.353500	-7.704000
Cl	-0.852600	-0.116500	-8.305000
Cl	1.080300	-2.248400	-8.420600
O	-1.414400	-1.507300	3.755500
O	-0.061200	-5.942600	2.700900
O	2.453700	-4.288200	4.327100
O	-2.115700	-4.447800	4.486600
O	0.310000	-2.794400	6.031800
O	-3.566700	0.060000	2.265300
O	-3.742400	-2.851700	2.644400
O	1.141700	1.469900	2.894100
O	1.595800	3.668800	1.445200
O	3.847900	2.468200	2.789400
O	-1.404600	1.544300	3.690600
O	0.441100	0.072500	5.386400
C	5.948400	-2.764400	3.879500
O	-0.993600	2.939500	1.469300
O	-1.125400	2.987000	-1.476400
O	-0.229000	5.387000	0.023800
O	-3.115500	1.465200	0.086300
O	-3.906600	2.851700	-2.395100
O	-3.661000	2.975500	2.578100
C	5.683100	2.764400	-4.258600
O	-0.236900	5.942600	-2.691200
O	2.166700	4.288200	-4.477700
O	-2.403400	4.447800	-4.339300
O	-0.083400	2.794400	-6.039200
O	-5.587400	-2.084900	1.611000
O	-5.680400	2.084900	-1.243700
O	-6.103300	1.912600	1.622700
O	-6.196000	-1.912600	-1.221800
C	-4.939000	-2.899200	2.278300
Bi	0.084200	3.341000	3.315400
C	3.724300	3.125100	3.758600
C	0.740000	1.089300	6.042800
Cl	6.002800	-4.505000	3.628200
Cl	5.233100	-2.416100	5.371400
Cl	7.596900	-2.178500	3.827300
C	-0.410600	6.100900	1.044600
C	-5.076900	2.899200	-1.951900
C	-3.374600	3.994000	3.126100
Cl	5.753900	4.505000	-4.011400
Cl	4.872200	2.416100	-5.700800
Cl	7.331500	2.178500	-4.313800
C	-5.712200	-4.146400	2.816100
O	-2.323300	4.310200	3.792300
O	-0.264500	5.771000	2.231100
O	0.583300	2.267100	5.718700
O	2.654300	3.823200	4.165700
C	4.818900	3.116300	4.841500
C	1.113400	0.821100	7.519600
C	-0.719200	7.622200	0.730500
C	-5.883500	4.146400	-2.438100
C	-4.465000	5.140300	3.087300
Cl	-4.788800	-5.602400	2.583300
Cl	-5.908300	-3.875900	4.581600
Cl	-7.294200	-4.299000	2.070600
Cl	4.968200	1.481100	5.393200
Cl	5.987100	3.951200	4.244100
Cl	4.471100	4.132100	6.253800
Cl	2.383200	-0.353500	7.564900
Cl	-0.310000	0.116500	8.342800
Cl	1.626300	2.248400	8.332400
Cl	0.695900	8.295500	-0.072400
Cl	-2.035000	7.701900	-0.362600
Cl	-1.045600	8.511300	2.161200
Cl	-4.946900	5.602400	-2.266000
Cl	-6.194100	3.875900	-4.187200
Cl	-7.413600	4.299000	-1.591300
Cl	-4.885300	5.364900	1.363300
Cl	-3.990300	6.658700	3.736300
Cl	-5.900600	4.540200	3.904000
H	0.735400	-6.465300	2.921900
H	-0.135500	-5.971700	1.709700
H	2.412200	-4.051200	5.276300
H	3.129700	-3.673500	3.939300
H	-0.524800	-3.018700	6.489000
H	0.368600	-1.807400	6.065200
H	-2.040800	-5.398000	4.262200
H	-2.837000	-4.114300	3.897400
H	-0.943100	3.022000	-6.445900
H	-0.029700	1.807400	-6.077500
H	-2.317500	5.397200	-4.115800
H	-3.081000	4.108900	-3.702500
H	0.539900	6.470100	-2.965000
H	-0.246800	5.972600	-1.697300
H	2.056100	4.054300	-5.422100
H	2.866300	3.670600	-4.140000
H	5.047100	-1.990200	-2.627300
H	6.400700	-2.193400	-1.863100
H	5.201900	1.977700	2.297600
H	6.496300	2.204600	1.444300
H	-6.420000	-2.379900	-0.388500
H	-5.502700	-2.479400	-1.636100
H	-5.396900	2.488000	1.999100
H	-6.530900	1.520500	2.409500
H	2.033800	4.478400	-1.584400
H	2.131800	4.483000	1.522600
H	4.256200	2.905300	-0.154700
H	-1.925800	1.621500	4.515000
H	-4.128900	0.046500	3.066300
H	-1.965100	-1.498000	4.563700
H	2.133100	-4.478200	1.446000
H	4.256300	-2.906100	-0.120800
H	2.029300	-4.481900	-1.660100
H	-4.330800	-0.042800	-2.782200
H	-2.252300	1.498600	-4.430300
H	-2.217200	-1.618700	-4.379300

MOLECULAR INFO

Charge:	1
Multiplicity:	36
Spin polarization:	35

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	0.25
System	0.13
Elapsed	1.16

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	3.58
System	0.11
Elapsed	3.90

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	0.58
System	0.12
Elapsed	0.87

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	0.14
Elapsed	0.63

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	0.13
Elapsed	0.61

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	0.41
System	0.14
Elapsed	0.67

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-972.2610	eV
Kinetic Energy	1664.2211	eV
Coulomb (Steric+OrbInt) Energy	-534.1546	eV
XC Energy	-1376.2665	eV
Total Bonding Energy	-1218.4610	eV

Fit Test

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


Sum-of-Fragments:	0.00034912308594
Orthogonalized Fragments:	0.00883089546223
SCF:	0.00249119253763

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
-11.95082233	4.42055384	-17.64755484	23.21769590	-92.80567246	-11.26687357

S**2

	exact	expectation value
Total S2 (S squared)	323.75000	338.28969

Timing

Factor
Cpu	39531.05
System	1295.02
Elapsed	41317.57

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