/Al6Cr6_models/Cr2_0_4 Cr2_0

Title:	/Al6Cr6_models/Cr2_0_4 Cr2_0_4
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/1718
Program:	ADF 2013
Author:	Bandeira, Nuno
Formula:	H 54 Al 6 Cr 6 O 43 Zn 2
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

111
/Al6Cr6_models/Cr2_0_4 Cr2_0_4
Zn	-0.280043	0.056948	-0.973502
Zn	-0.200668	-0.001321	4.902448
Cr	-1.979830	-0.009704	2.068352
Al	-1.994390	2.888367	-0.093448
Cr	-2.861935	1.574081	-2.591729
O	-1.227226	1.719026	-1.432951
O	-1.892692	2.937589	-3.656003
O	-2.181810	0.008640	-3.596961
O	-3.645651	0.012051	-1.671291
O	-3.540814	2.817631	-1.172681
O	-4.553278	1.889145	-3.734299
O	-0.259204	0.049653	1.129062
O	-2.742335	1.395405	0.915313
O	-2.867764	4.142509	1.163218
O	-3.590561	-0.063338	3.402260
O	-1.058042	1.333184	3.265084
O	0.883506	-1.482388	5.824484
Al	0.635934	-1.397041	2.013748
Al	-1.839131	-2.802215	-0.137615
Al	-0.283207	-2.911466	-2.572157
O	-1.193367	-1.583336	-1.451049
O	-1.853695	-2.709483	-3.599523
O	0.712135	-1.677910	-3.593801
O	1.353220	-2.909941	-1.615877
O	-1.000488	-4.093105	-1.228561
O	0.201429	-4.511827	-3.629940
O	-0.176422	-2.700628	0.934646
O	-2.505335	-4.231159	1.049214
O	1.455672	-2.740441	3.259585
O	-0.903762	-1.299723	3.214639
O	0.678411	1.594676	5.855317
Cr	0.545438	1.570604	2.066130
Al	3.030424	0.126762	-0.085184
Cr	2.364740	1.560933	-2.570123
O	1.641753	0.090264	-1.425815
O	3.036352	0.023333	-3.643041
O	0.755616	1.854766	-3.703594
O	1.495793	3.057458	-1.597962
O	3.798444	1.473606	-1.162367
O	3.496128	2.852344	-3.719181
O	2.134261	1.547616	0.896979
O	4.543845	0.240592	1.174035
O	1.311808	3.002885	3.379947
O	1.241301	0.044017	3.215482
O	-2.018500	0.013859	5.854194
Cr	-0.270766	3.092040	-2.516560
O	-1.100956	4.234053	-1.091280
O	0.322710	4.752094	-3.604379
O	-0.455035	2.915810	1.051450
Cr	2.350116	-1.445422	-2.506181
O	3.718632	-1.342448	-1.052550
O	3.506317	-2.817802	-3.519521
O	2.235073	-1.204777	1.071291
Al	-2.796899	-1.452740	-2.541092
O	-3.419053	-2.651510	-1.184106
O	-4.430209	-1.829721	-3.593906
O	-2.656749	-1.552138	1.071773
H	0.090355	-3.622474	1.116099
H	-3.588307	-1.477360	0.781202
H	-3.695519	1.558449	1.063823
H	0.066229	3.703102	0.792923
H	2.794762	2.232769	1.124492
H	2.657243	-2.036422	0.774460
H	-1.534825	-4.835903	-1.563387
H	-3.967583	-3.423322	-1.409120
H	-2.312370	-3.514049	-3.901096
H	0.651858	-1.522079	-4.552789
H	-2.089148	-0.017285	-4.566350
H	4.001969	0.021684	-3.803281
H	0.264249	1.042469	-3.952596
H	-2.377112	3.775656	-3.801072
H	4.654474	-1.386577	-1.323627
H	1.185643	-2.844315	-0.652058
H	-3.561668	0.115595	-0.701819
H	-3.911961	3.649664	-1.522953
H	-1.565792	5.039185	-1.386866
H	1.503063	2.808876	-0.645227
H	4.692275	1.327385	-1.526360
H	2.203176	0.082354	3.393841
H	-1.558619	2.159978	3.430133
H	-1.386652	-2.129825	3.402777
H	-4.186679	0.714702	3.450034
H	-4.196992	-0.830563	3.310434
H	-2.534836	-5.155882	0.733308
H	-3.349340	-4.072954	1.517236
H	-2.175014	-0.661103	6.545400
H	-2.749824	-0.108329	5.202379
H	0.456343	-1.992119	6.541818
H	1.170032	-2.150784	5.161352
H	0.095184	2.060205	6.488797
H	0.961695	2.283783	5.208193
H	4.917230	-0.586783	1.538974
H	5.310396	0.797310	0.929559
H	3.331122	-2.925418	-4.476836
H	3.465997	-3.718900	-3.137433
H	-4.500091	1.644102	-4.680659
H	-5.368040	1.465489	-3.394740
H	-4.423866	-1.675746	-4.559188
H	-5.265216	-1.446551	-3.258706
H	1.087012	5.244125	-3.240468
H	0.532296	4.586932	-4.546672
H	3.645192	3.742089	-3.338852
H	3.173710	2.998907	-4.632239
H	-3.772766	4.452670	0.958548
H	-2.367115	4.937623	1.436321
H	2.421744	-2.877335	3.150388
H	1.080424	-3.646100	3.294448
H	2.268468	3.221394	3.354401
H	0.863952	3.875849	3.344781
H	0.825570	-5.141449	-3.216854
H	0.493906	-4.400255	-4.555843

MOLECULAR INFO

Charge:	8
Multiplicity:	19
Spin polarization:	18

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
Dielectric Constant (EPSL)	78.39000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-10
Geometry-dependent empirical factor	0.00000

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	0.16
System	0.17
Elapsed	0.68

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	0.27
System	0.16
Elapsed	0.52

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	0.22
System	0.17
Elapsed	0.48

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	0.26
System	0.17
Elapsed	0.52

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	0.22
System	0.15
Elapsed	0.46

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-428.0912	eV
Kinetic Energy	487.0412	eV
Coulomb (Steric+OrbInt) Energy	-61.0975	eV
XC Energy	-504.5390	eV
Solvation	-73.5744	eV
Total Bonding Energy	-580.2609	eV

Fit Test

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


Sum-of-Fragments:	0.00036542094658
Orthogonalized Fragments:	0.00255074360949
SCF:	0.00120564806156

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
-38.86599795	2.93335722	-8.02117735	-34.02589047	3.70783199	72.89188842

S**2

	exact	expectation value
Total S2 (S squared)	90.00000	90.12183

Timing

Factor
Cpu	144270.40
System	8214.31
Elapsed	164714.46

Input file

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

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