/Al6Cr6_models/Cr0_2_4 Cr_0_2

Title:	/Al6Cr6_models/Cr0_2_4 Cr_0_2_4
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/1715
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/Cr0_2_4 Cr_0_2_4
Zn	-0.269993	0.041450	-0.909502
Zn	-0.236029	0.036740	4.850257
Al	-1.932047	-0.012195	2.024867
Cr	-1.989038	2.881420	-0.077482
Cr	-2.864064	1.564030	-2.622749
O	-1.214629	1.706851	-1.472257
O	-1.894295	2.929944	-3.680911
O	-2.175619	-0.012896	-3.597137
O	-3.631670	0.026255	-1.659162
O	-3.575524	2.820009	-1.236207
O	-4.550681	1.856580	-3.769846
O	-0.246608	0.068196	1.128977
O	-2.758756	1.283908	0.957553
O	-2.918454	4.168898	1.250863
O	-3.455411	-0.078806	3.344539
O	-1.048535	1.302729	3.177178
O	0.857387	-1.418623	5.813298
Al	0.631905	-1.375122	2.017195
Al	-1.829104	-2.788463	-0.093197
Al	-0.285545	-2.918864	-2.541447
O	-1.186301	-1.581546	-1.433439
O	-1.863521	-2.728113	-3.561808
O	0.701105	-1.691954	-3.589102
O	1.367383	-2.901897	-1.607042
O	-0.996518	-4.086687	-1.184676
O	0.190379	-4.529101	-3.585626
O	-0.170630	-2.699738	0.954916
O	-2.502197	-4.204920	1.103632
O	1.406279	-2.712438	3.316499
O	-0.930033	-1.252967	3.184608
O	0.580097	1.637863	5.863177
Al	0.537141	1.552582	2.029920
Cr	3.055397	0.141413	-0.080614
Cr	2.361699	1.558485	-2.618611
O	1.645051	0.088875	-1.469649
O	3.027391	0.012652	-3.678982
O	0.736519	1.835976	-3.728664
O	1.491565	3.038958	-1.624678
O	3.825563	1.523617	-1.244816
O	3.465457	2.853930	-3.781412
O	2.074601	1.613123	0.953167
O	4.646518	0.281347	1.232745
O	1.251480	2.894249	3.346280
O	1.232180	0.114973	3.175528
O	-2.038425	0.040401	5.854032
Cr	-0.269329	3.090174	-2.548975
O	-1.063374	4.266102	-1.122777
O	0.321863	4.746048	-3.635955
O	-0.373080	2.905627	1.127170
Cr	2.357356	-1.457255	-2.535570
O	3.769851	-1.362117	-1.116934
O	3.491842	-2.835100	-3.558052
O	2.251104	-1.276261	1.114299
Al	-2.793297	-1.457234	-2.509103
O	-3.413597	-2.628951	-1.126258
O	-4.437660	-1.841399	-3.537801
O	-2.604912	-1.501248	1.115044
H	0.107163	-3.619230	1.129489
H	-3.533544	-1.424583	0.819374
H	-3.692200	1.490234	1.157559
H	0.146625	3.688030	0.857029
H	2.727500	2.305645	1.173935
H	2.686452	-2.113117	0.858524
H	-1.532570	-4.830854	-1.513483
H	-3.972592	-3.397607	-1.335581
H	-2.325738	-3.533514	-3.855881
H	0.643012	-1.567265	-4.552857
H	-2.122176	-0.058495	-4.569143
H	3.985988	0.015316	-3.876933
H	0.236464	1.023110	-3.960445
H	-2.378025	3.763520	-3.852160
H	4.693594	-1.291950	-1.432958
H	1.221163	-2.822233	-0.640810
H	-3.538689	0.158218	-0.692041
H	-3.861185	3.681984	-1.602486
H	-1.601621	5.023273	-1.431527
H	1.498295	2.799449	-0.668622
H	4.702291	1.303574	-1.622208
H	2.188298	0.124085	3.377932
H	-1.543614	2.118485	3.387587
H	-1.393406	-2.088796	3.387573
H	-4.072390	0.681909	3.395652
H	-4.038399	-0.863261	3.251165
H	-2.515893	-5.135976	0.805983
H	-3.347797	-4.052610	1.570191
H	-2.172787	-0.633358	6.550832
H	-2.761711	-0.113685	5.202763
H	0.413411	-1.930222	6.519191
H	1.155968	-2.087837	5.154403
H	-0.029120	2.045999	6.511337
H	0.805405	2.356275	5.229196
H	5.028182	-0.562589	1.551565
H	5.413192	0.822420	0.951628
H	3.312349	-2.942964	-4.514582
H	3.463091	-3.737081	-3.176740
H	-4.496961	1.616031	-4.717389
H	-5.368784	1.436157	-3.433399
H	-4.450066	-1.718171	-4.507298
H	-5.272330	-1.461193	-3.198565
H	1.058061	5.268706	-3.256560
H	0.558632	4.583957	-4.572425
H	3.627323	3.743546	-3.405470
H	3.141395	2.999042	-4.694137
H	-3.800810	4.510820	0.997808
H	-2.404146	4.956464	1.523941
H	2.365495	-2.893738	3.210628
H	0.990229	-3.598979	3.371711
H	2.221492	3.017154	3.423159
H	0.894739	3.800840	3.226196
H	0.819594	-5.157087	-3.177925
H	0.458393	-4.434532	-4.520573

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	0.33
System	0.19
Elapsed	0.62

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	0.52
System	0.21
Elapsed	0.84

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	0.53
System	0.20
Elapsed	0.83

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	0.46
System	0.20
Elapsed	0.77

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	0.21
Elapsed	0.73

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-428.0270	eV
Kinetic Energy	487.7325	eV
Coulomb (Steric+OrbInt) Energy	-61.7103	eV
XC Energy	-504.6684	eV
Solvation	-73.6507	eV
Total Bonding Energy	-580.3239	eV

Fit Test

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


Sum-of-Fragments:	0.00036543926589
Orthogonalized Fragments:	0.00262339346561
SCF:	0.00120712429937

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
-41.59163845	5.29520961	-12.18482720	-34.68106427	0.30823502	76.27270272

S**2

	exact	expectation value
Total S2 (S squared)	90.00000	90.12072

Timing

Factor
Cpu	83685.14
System	3474.58
Elapsed	87360.77

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