/Potassium_Countercations K24P8W48-PBE-OPT

ATOM INFO

Atomic coordinates [Å] (optimized)

264
/Potassium_Countercations K24P8W48-PBE-OPT
W	-2.443645	9.689354	1.301126
W	-5.310414	7.530938	0.270702
W	-0.972547	9.683703	-1.791072
W	-3.986845	7.690895	-2.892239
W	-6.566510	5.006388	-3.786549
W	-7.847782	4.847421	-0.629589
W	-8.668609	1.970994	-4.516803
W	-9.779623	1.653003	-1.299956
W	-2.941761	6.357271	3.052169
W	-0.531046	6.257129	-3.485565
W	-7.048572	1.744403	1.437701
W	-4.902981	1.765452	-5.097203
P	-1.957944	6.629552	-0.309858
P	-6.323813	2.057511	-1.945444
K	-3.212194	4.026894	-2.903773
K	-4.001722	-0.146100	-1.186153
K	0.059600	4.182652	0.467110
O	-10.015793	-0.166460	-1.565236
O	-6.973713	-0.149878	1.523249
O	-10.095580	2.073266	-3.181992
O	-7.725895	5.711295	-2.381957
O	-1.460982	8.110716	-0.141160
O	-5.380915	8.131511	-1.588529
O	-7.714875	1.524857	-2.412627
O	-2.409369	8.299905	2.512728
O	-9.109528	3.637223	-1.203533
O	-7.280748	3.655507	0.764335
O	-6.305663	3.647224	-1.920933
O	-3.453063	6.628856	-0.869305
O	-6.992118	1.486588	-5.141311
O	-4.680710	8.390367	-4.336409
O	-3.052544	11.050807	2.227970
O	0.687980	9.990946	-1.003981
O	-0.487924	10.036410	1.834460
O	-4.772009	-0.125021	-5.117284
O	-4.056704	9.081262	0.561145
O	-1.959757	5.864281	1.042007
O	-8.109566	3.722262	-4.180545
O	-6.157899	5.906765	-0.168682
O	-2.895814	9.069720	-2.375596
O	-8.899658	5.922406	0.278192
O	-9.049022	-0.051670	-4.454984
O	-8.732128	1.447355	0.212897
O	-2.505670	6.675891	-3.548082
O	-3.205569	2.122944	-4.730669
O	-0.439951	8.207492	-2.757620
O	-0.968358	10.967502	-2.988136
O	-5.500510	3.682392	-4.671205
O	-9.583842	2.220662	-5.992727
O	-5.453522	2.071578	2.137258
O	-5.080871	5.915358	-3.151186
O	-1.080766	5.830128	-1.312144
O	-4.475550	6.765471	1.801692
O	-11.345451	2.059933	-0.623750
O	-3.289853	4.614055	3.073350
O	-6.683622	8.378624	0.934422
O	-5.177222	1.594487	-2.893476
O	-1.934065	10.603818	-0.356863
O	-3.757808	6.899991	4.514230
O	-6.991125	6.031521	-5.145883
O	1.304574	6.120007	-2.876045
O	-1.153076	6.206403	3.773771
O	-8.137439	2.014740	2.823778
O	-0.773628	4.507004	-3.688857
O	-0.196135	6.765119	-5.137892
O	-5.959893	1.572398	-0.511919
W	9.918880	1.628109	2.268652
O	-4.973559	2.041130	-6.857055
O	-5.179322	-1.848336	-2.890430
O	-5.979533	-1.855293	-0.509261
W	-4.917515	-2.078688	-5.129371
P	-6.332884	-2.316197	-1.953471
W	-7.108642	-2.092494	1.445678
O	-6.974089	-1.701197	-5.115100
O	-3.206541	-2.371317	-4.758475
O	-5.495466	-3.928088	-4.689699
O	-4.957284	-2.229951	-6.890228
O	-7.726561	-1.767735	-2.413358
O	-6.337730	-3.906899	-1.957918
O	-7.344598	-3.927682	0.740173
O	-8.785477	-1.710465	0.221509
O	-5.515870	-2.400741	2.160967
O	-8.183096	-2.242803	2.842411
W	-8.720837	-1.867142	-4.516585
K	-3.275309	-4.262059	-2.931863
W	-6.804913	-5.101308	-3.896800
W	-9.766503	-2.166647	-1.279744
W	-7.742634	-5.251213	-0.607028
O	9.603590	2.173135	6.960518
O	-10.100260	-2.297527	-3.206882
O	-8.140672	-3.892397	-4.230409
O	-9.578414	-2.270941	-5.994618
O	-5.152444	-6.152316	-3.187916
O	-0.814246	-4.772486	-3.679178
O	-7.775610	-5.954548	-2.419334
O	-7.113149	-6.264899	-5.164201
O	-9.139176	-3.936969	-1.215358
O	-11.385070	-2.404491	-0.647330
O	-6.183144	-6.188913	-0.176140
O	-8.907283	-6.294324	0.164706
O	-3.318381	-4.807519	3.070237
W	-4.181583	-7.729119	-2.930025
W	-0.537972	-6.511921	-3.443787
W	-5.222078	-7.944879	0.324890
W	-2.943858	-6.542356	3.052253
O	-5.430762	-8.376808	-1.578995
O	-3.500130	-6.866978	-0.849693
O	-4.689052	-8.618576	-4.353887
O	-3.007293	-9.286401	-2.344276
O	-2.552987	-6.947715	-3.522927
O	-0.520369	-8.494842	-2.768812
O	-1.119335	-6.099537	-1.308500
O	1.267093	-6.399079	-2.874706
O	-0.300113	-7.073275	-5.107318
O	-4.048004	-9.330799	0.618120
O	-4.512771	-6.977130	1.802982
O	-6.653209	-8.673305	1.031880
O	-2.449624	-8.498605	2.517461
O	-1.995280	-6.091484	1.043050
O	-3.821444	-7.133863	4.472338
O	-1.189207	-6.412075	3.780050
P	-2.004700	-6.879615	-0.297573
W	-1.297272	-9.908735	-1.868571
K	0.043583	-4.425521	0.457325
W	3.057030	-6.540349	-2.144085
W	-2.186423	-9.960075	1.418258
W	0.637436	-6.551184	4.389243
O	-1.509699	-8.357770	-0.115092
O	0.506796	-10.248486	-1.017183
O	-1.183008	-11.204349	-3.057072
O	-1.999103	-10.860705	-0.304129
O	2.065241	-6.082767	-0.133507
O	1.202004	-6.089827	2.226883
O	2.509088	-8.477863	-1.624984
O	4.595337	-6.954399	-0.902227
O	3.379031	-4.791715	-2.148384
O	3.881476	-7.060035	-3.610548
O	-3.026974	-11.212800	2.332152
O	-0.441670	-10.265814	1.917815
O	2.625901	-6.961751	4.451148
O	0.585636	-8.503690	3.660964
O	0.890045	-4.805142	4.616892
O	0.312120	-7.075203	6.038096
W	2.272148	-9.945970	-0.534009
P	2.075699	-6.869252	1.206250
W	5.285823	-7.953661	0.571260
O	10.191770	2.040301	4.158135
W	1.387031	-9.907792	2.773813
W	4.245480	-7.755264	3.836153
K	3.305842	-4.269109	3.784277
O	1.581282	-8.350087	1.025878
O	3.051743	-11.238662	-1.429974
O	4.122755	-9.332660	0.273883
O	2.076879	-10.842218	1.195017
O	3.576342	-6.870125	1.751330
O	5.505611	-8.365035	2.476842
O	6.264897	-6.168820	1.072160
O	6.757211	-8.652318	-0.066994
O	5.738019	-2.390792	-1.325522
O	3.099141	-9.293626	3.254423
O	1.254434	-11.252089	3.895360
O	4.856113	-8.597947	5.237193
O	5.197172	-6.130250	4.064581
O	3.233981	-2.339379	5.591037
W	7.801386	-5.245110	1.527373
W	7.281533	-2.027309	-0.537406
W	6.799139	-5.104595	4.777867
W	4.932209	-1.999242	5.965424
O	7.826275	-5.953256	3.339101
O	9.240936	-3.943351	2.168111
O	7.498487	-3.905841	0.187347
O	6.416059	-3.889866	2.828804
O	9.010246	-6.243619	0.742479
O	7.169329	-0.133122	-0.621990
O	8.969894	-1.725577	0.720081
O	8.459528	-2.272224	-1.851608
O	6.127266	-1.827816	1.382207
O	8.154126	-3.892239	5.142849
O	5.528675	-3.889063	5.549459
O	7.089383	-6.192859	6.123268
O	7.016147	-1.699136	6.032690
O	4.802681	-0.093849	5.944574
O	5.265215	-1.823322	3.744527
O	5.012341	-2.226319	7.728781
W	9.897659	-2.186696	2.254858
P	6.437753	-2.299161	2.834870
W	7.284773	1.813522	-0.550283
K	4.128861	-0.104973	2.015161
W	8.768958	-1.893470	5.457977
W	4.954745	1.843789	5.955204
O	10.154712	-0.198842	2.543467
O	10.182560	-2.327991	4.187561
O	7.823456	-1.768295	3.332457
O	11.506359	-2.488306	1.609421
O	7.500475	3.655101	0.147095
O	8.908401	1.423328	0.733777
O	5.710298	2.107952	-1.308985
O	8.400655	1.964314	-1.915565
O	6.113338	1.590725	1.376915
O	5.271740	1.611105	3.739523
O	9.121262	-0.086181	5.419185
O	9.533390	-2.356031	6.978379
O	7.033609	1.471657	6.016411
O	3.260230	2.173801	5.550968
O	5.576796	3.691169	5.534318
O	4.959875	2.013498	7.716629
O	3.298165	10.939232	-1.460956
W	2.596600	9.656795	-0.478779
O	3.089966	9.095572	3.219585
O	1.630478	8.112106	1.009922
O	2.602143	8.231577	-1.653227
O	4.216668	9.032730	0.280176
O	2.140319	10.613433	1.168309
O	9.108532	5.978519	0.761834
O	6.804730	8.346744	-0.147802
W	1.151616	9.726798	2.602550
W	4.162798	7.706945	3.761716
P	2.119428	6.633232	1.202616
W	3.050502	6.244109	-2.146503
W	5.471490	7.492067	0.603980
W	8.044777	4.848606	1.563023
O	0.637574	8.274795	3.621509
O	1.199307	10.988613	3.834337
O	5.559761	8.125549	2.448701
O	3.614142	6.619455	1.756090
O	4.801398	8.435803	5.224280
O	2.665177	6.739019	4.424524
O	5.227634	5.940478	4.040835
O	2.104809	5.843002	-0.135662
O	1.235743	5.855059	2.218255
O	4.628154	6.694488	-0.902406
O	3.417227	4.507265	-2.127477
O	3.944050	6.795329	-3.573627
O	6.351301	5.895356	1.059206
O	7.883401	5.699253	3.317219
O	9.285634	3.618398	2.147093
O	6.456528	3.654983	2.809817
W	0.652530	6.316400	4.353914
O	0.910506	4.579900	4.622088
O	0.404608	6.914916	6.002514
K	3.330530	4.084760	3.742136
O	11.504159	2.017305	1.627604
W	6.699166	5.013909	4.707796
O	8.203998	3.706933	5.121209
O	7.126841	6.069845	6.028400
P	6.446008	2.065690	2.822315
W	8.730577	1.947940	5.455141
O	7.824944	1.515569	3.323311
K	-9.998805	-0.142544	2.114002
K	-8.993252	4.564681	2.709952
K	-4.978120	-9.476263	3.521277
K	10.206218	-0.022447	-1.170273
K	10.219465	-4.179284	-0.733497
K	5.301183	9.005842	-2.618869
K	-4.447393	4.091837	0.770761
K	-4.475783	-4.359203	0.737285
K	4.662835	4.042371	0.146690
K	4.607184	-4.318783	0.112132
K	6.868065	0.062972	8.280385
K	7.256352	-3.986186	7.976165
K	1.858470	9.258052	6.019075
K	-6.897595	-0.140136	-7.379347
K	-6.071574	4.481622	-7.238147
K	-1.964386	-9.271760	-5.257662

Title:	/Potassium_Countercations K24P8W48-PBE-OPT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304666
Program:	AMS 2021.106
Author:	Malcolm, Daniel
Formula:	K24O184P8W48
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:	7065.513517
COSMO surface volume:	27561.833945

Type	Value	Units
Electrostatic Energy	-71.291528	eV
Kinetic Energy	67.055989	eV
Coulomb (Steric+OrbInt) Energy	3.116492	eV
XC Energy	-71.003081	eV
Solvation	-6.762718	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-78.884847	eV


Sum-of-Fragments:	0.00000000304857
Orthogonalized Fragments:	0.00847687753258
SCF:	0.00601508242653

Factor
Cpu	65103.182170
System	5258.070715
Elapsed	104748.315646

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:	-16
Multiplicity:	1