/Non-Potassium_Countercations Ca8P8W48-PBE-OPT

ATOM INFO

Atomic coordinates [Å] (optimized)

248
/Non-Potassium_Countercations Ca8P8W48-PBE-OPT
W	-2.473683	9.695066	0.967921
W	-5.340261	7.564932	-0.076645
W	-1.124343	9.764349	-2.188471
W	-4.121751	7.752126	-3.281662
W	-6.590294	5.049699	-4.192639
W	-7.847639	4.967605	-0.998526
W	-8.454011	1.894292	-4.980293
W	-9.757705	1.882568	-1.804142
W	-3.023100	6.300247	2.656984
W	-0.561692	6.430838	-3.976062
W	-7.298040	1.913096	1.183788
W	-4.663071	1.905231	-5.344849
P	-2.023833	6.686314	-0.720039
P	-6.313408	2.147104	-2.206799
Ca	-3.238783	4.455271	-3.723566
Ca	-4.509941	-0.000391	-1.443354
Ca	-0.000003	4.733153	0.000759
O	-9.990796	-0.002122	-2.118240
O	-7.184403	-0.000740	1.266537
O	-9.934960	2.160230	-3.774795
O	-7.673642	5.798074	-2.807923
O	-1.517856	8.152648	-0.548200
O	-5.463454	8.162513	-1.945668
O	-7.660602	1.603985	-2.782130
O	-2.472739	8.285183	2.149729
O	-9.121890	3.764735	-1.730365
O	-7.511501	3.748158	0.391984
O	-6.286036	3.712764	-2.214073
O	-3.499289	6.656476	-1.249432
O	-6.650410	1.592786	-5.436869
O	-4.831094	8.481239	-4.697753
O	-3.113834	11.034622	1.900035
O	0.558432	10.032193	-1.435816
O	-0.557862	10.032465	1.434779
O	-4.411193	-0.000127	-5.297265
O	-4.097242	9.083393	0.192753
O	-1.900473	5.904598	0.632395
O	-7.905018	3.752340	-4.624270
O	-6.199892	5.936606	-0.522008
O	-2.997807	9.122156	-2.753162
O	-8.958278	6.105153	-0.278954
O	-8.769677	0.000158	-4.952052
O	-8.883926	1.595615	-0.219939
O	-2.592980	6.762025	-3.966759
O	-3.049614	2.348880	-4.651285
O	-0.554872	8.278245	-3.192630
O	-1.122159	11.058489	-3.369304
O	-5.250607	3.784522	-4.888006
O	-9.212829	2.232697	-6.520854
O	-5.734735	2.263390	1.918400
O	-5.005253	5.944352	-3.483128
O	-1.111108	5.861690	-1.694407
O	-4.507811	6.772098	1.431494
O	-11.402241	2.250612	-1.320908
O	-3.299104	4.560189	2.607402
O	-6.717375	8.391359	0.600937
O	-5.094181	1.591503	-3.019485
O	-2.036068	10.639616	-0.725504
O	-3.831971	6.769362	4.145335
O	-6.903928	6.140558	-5.513535
O	1.209827	6.179396	-3.375419
O	-1.209194	6.180097	3.374889
O	-8.410202	2.168852	2.523368
O	-1.000810	4.679723	-4.154262
O	-0.256012	6.906079	-5.634577
O	-6.061346	1.591141	-0.763608
W	9.758435	1.882328	1.805931
O	-4.413774	2.159101	-7.059966
O	-5.093800	-1.592046	-3.019509
O	-6.060950	-1.592330	-0.763659
W	-4.662670	-1.905725	-5.345103
P	-6.312838	-2.148219	-2.206907
W	-7.297501	-1.914854	1.183631
O	-6.649778	-1.594184	-5.436801
O	-3.049491	-2.348886	-4.650706
O	-5.249600	-3.785403	-4.888470
O	-4.412649	-2.159326	-7.060158
O	-7.660194	-1.605562	-2.782159
O	-6.284518	-3.713927	-2.214693
O	-7.510061	-3.749613	0.391577
O	-8.883984	-1.597907	-0.219683
O	-5.734097	-2.264164	1.918453
O	-8.409537	-2.171069	2.523242
W	-8.454553	-1.890156	-4.980421
Ca	-3.239846	-4.453960	-3.720734
W	-6.592301	-5.048124	-4.194442
W	-9.756749	-1.889429	-1.803656
W	-7.843554	-4.971528	-0.997714
O	9.211089	2.232533	6.522225
O	-9.934229	-2.162651	-3.774989
O	-7.904694	-3.752661	-4.624942
O	-9.212360	-2.231875	-6.520768
O	-5.004759	-5.944868	-3.483699
O	-1.002126	-4.677040	-4.152611
O	-7.672458	-5.799341	-2.808024
O	-6.903815	-6.140546	-5.514640
O	-9.120240	-3.767511	-1.730354
O	-11.401935	-2.255478	-1.321074
O	-6.198212	-5.938646	-0.521824
O	-8.955967	-6.107518	-0.278577
O	-3.301215	-4.559100	2.607210
W	-4.122982	-7.749194	-3.283080
W	-0.561774	-6.427807	-3.974971
W	-5.337921	-7.569361	-0.075996
W	-3.024097	-6.298871	2.656768
O	-5.462617	-8.163543	-1.946345
O	-3.499484	-6.656096	-1.248820
O	-4.829939	-8.480376	-4.699225
O	-2.997340	-9.119933	-2.753378
O	-2.591791	-6.760608	-3.966174
O	-0.554134	-8.276540	-3.192546
O	-1.110977	-5.861086	-1.692885
O	1.208944	-6.175232	-3.372481
O	-0.253791	-6.902320	-5.633262
O	-4.096056	-9.083712	0.193302
O	-4.508358	-6.772977	1.432395
O	-6.716777	-8.393821	0.600449
O	-2.473676	-8.285846	2.151144
O	-1.901220	-5.904527	0.633463
O	-3.831721	-6.768242	4.145791
O	-1.209974	-6.178211	3.373554
P	-2.024195	-6.685808	-0.719190
W	-1.127534	-9.761853	-2.190002
Ca	-0.000574	-4.731319	0.000900
W	3.022953	-6.295826	-2.655622
W	-2.469802	-9.695650	0.969622
W	0.560766	-6.430554	3.975746
O	-1.518205	-8.152187	-0.547533
O	0.556812	-10.030004	-1.434940
O	-1.122672	-11.056339	-3.370402
O	-2.036305	-10.638897	-0.726153
O	1.899508	-5.903766	-0.632307
O	1.109810	-5.862109	1.694201
O	2.473222	-8.283637	-2.151749
O	4.507456	-6.770709	-1.431823
O	3.299592	-4.556039	-2.604425
O	3.830782	-6.763608	-4.145050
O	-3.111745	-11.035266	1.900294
O	-0.556879	-10.031526	1.433689
O	2.591269	-6.762113	3.966441
O	0.554085	-8.278740	3.192239
O	1.000302	-4.679654	4.154763
O	0.253255	-6.906419	5.633729
W	2.469671	-9.694220	-0.971256
P	2.023119	-6.685911	0.719833
W	5.337448	-7.568260	0.075773
O	9.934590	2.160562	3.776428
W	1.127452	-9.763374	2.188421
W	4.122275	-7.750006	3.282590
Ca	3.237906	-4.454619	3.721516
O	1.517617	-8.152326	0.547312
O	3.111881	-11.033137	-1.902752
O	4.095725	-9.082375	-0.194375
O	2.036621	-10.638878	0.724121
O	3.498522	-6.655942	1.249084
O	5.462400	-8.162795	1.945818
O	6.198101	-5.937678	0.521957
O	6.716171	-8.392383	-0.601324
O	5.736617	-2.263575	-1.919136
O	2.997487	-9.120951	2.752503
O	1.123544	-11.058515	3.368065
O	4.829956	-8.481127	4.698430
O	5.003623	-5.944871	3.483710
O	3.047933	-2.348090	4.648987
W	7.843511	-4.971296	0.998557
W	7.299619	-1.914591	-1.183313
W	6.590414	-5.047994	4.194603
W	4.660882	-1.904672	5.343816
O	7.671578	-5.798984	2.808900
O	9.120233	-3.767392	1.731829
O	7.511171	-3.749262	-0.390803
O	6.284349	-3.713356	2.214768
O	8.956020	-6.107585	0.280062
O	7.186991	-0.000455	-1.266387
O	8.885157	-1.597838	0.220986
O	8.412457	-2.171258	-2.522163
O	6.061682	-1.591960	0.763335
O	7.903222	-3.752312	4.625715
O	5.248023	-3.784720	4.887741
O	6.901775	-6.139914	5.515227
O	6.648232	-1.593456	5.436943
O	4.409719	0.000733	5.296125
O	5.093523	-1.591194	3.018815
O	4.410286	-2.158378	7.058763
W	9.756930	-1.889686	1.805477
P	6.312848	-2.147694	2.206810
W	7.300542	1.913387	-1.183573
Ca	4.510277	0.000205	1.441524
W	8.452860	-1.890725	4.981537
W	4.661859	1.906302	5.343606
O	9.991229	-0.002039	2.119786
O	9.933440	-2.162343	3.776858
O	7.660032	-1.605243	2.782658
O	11.402359	-2.255812	1.323778
O	7.513193	3.748484	-0.391566
O	8.885348	1.596077	0.221171
O	5.737791	2.263756	-1.919357
O	8.413689	2.169168	-2.522319
O	6.062597	1.591623	0.763056
O	5.094319	1.592001	3.018508
O	8.768477	0.000277	4.952783
O	9.209986	-2.231630	6.522403
O	6.649195	1.593278	5.436776
O	3.048758	2.349771	4.649053
O	5.249995	3.784993	4.887126
O	4.411561	2.160099	7.058566
O	3.114524	11.034272	-1.901038
W	2.474789	9.694679	-0.968663
O	2.998167	9.122585	2.752368
O	1.518425	8.152778	0.547520
O	2.473071	8.284794	-2.150537
O	4.097844	9.083275	-0.193572
O	2.036508	10.639859	0.724337
O	8.959396	6.105585	0.279667
O	6.717879	8.391046	-0.601260
W	1.125243	9.764864	2.187644
W	4.122413	7.752585	3.281210
P	2.024394	6.686458	0.719532
W	3.023641	6.299855	-2.657323
W	5.341001	7.564317	0.076414
W	7.849084	4.967613	0.999084
O	0.555208	8.279115	3.192002
O	1.122825	11.059384	3.368027
O	5.463809	8.162950	1.945130
O	3.499936	6.656547	1.248684
O	4.831514	8.482186	4.697178
O	2.593419	6.763050	3.966448
O	5.005490	5.945123	3.482840
O	1.900860	5.904403	-0.632623
O	1.111712	5.862198	1.694333
O	4.508370	6.771925	-1.431904
O	3.299796	4.559816	-2.607340
O	3.832618	6.768676	-4.145714
O	6.200714	5.936508	0.522047
O	7.674193	5.798603	2.808406
O	9.122934	3.765203	1.731413
O	6.286817	3.713127	2.213872
W	0.562140	6.431829	3.975780
O	1.001034	4.680714	4.154376
O	0.256307	6.907471	5.634158
Ca	3.239141	4.455900	3.722248
O	11.403237	2.250494	1.323657
W	6.590774	5.050007	4.192785
O	7.904631	3.752558	4.624850
O	6.903572	6.140834	5.513880
P	6.314047	2.147440	2.206416
W	8.453145	1.893748	4.981295
O	7.660882	1.604263	2.782511

Title:	/Non-Potassium_Countercations Ca8P8W48-PBE-OPT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304707
Program:	AMS 2021.106
Author:	Malcolm, Daniel
Formula:	Ca8O184P8W48
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Solvent name:	Water
Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
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-08
Geometry-dependent empirical factor	0.00000
COSMO surface area:	6743.93229237
COSMO surface volume:	22276.55853974

Type	Value	Units
Electrostatic Energy	-1899.061670	eV
Kinetic Energy	1843.544754	eV
Coulomb (Steric+OrbInt) Energy	233.467275	eV
XC Energy	-1941.524359	eV
Solvation	-381.120215	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-2144.694211	eV


Sum-of-Fragments:	0.00000000298803
Orthogonalized Fragments:	0.00817449272432
SCF:	0.00589025091629

Factor
Cpu	5760.70229900
System	384.70929600
Elapsed	7533.66213202

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

Timing

Input file

Charge:	-24
Multiplicity:	1