/Potassium_Countercations K4P8W48-PBE-OPT

ATOM INFO

Atomic coordinates [Å] (optimized)

244
/Potassium_Countercations K4P8W48-PBE-OPT
W	-2.448914	9.689035	0.952011
W	-5.319058	7.562250	-0.124434
W	-1.128707	9.713691	-2.214723
W	-4.091829	7.668346	-3.315423
W	-6.604354	5.013907	-4.266851
W	-7.856092	4.983092	-1.089557
W	-8.586542	1.905373	-5.002246
W	-9.810787	1.881474	-1.794337
W	-2.970371	6.230262	2.558110
W	-0.627542	6.254527	-3.868403
W	-7.139672	1.911530	1.003612
W	-4.760925	1.910674	-5.425111
P	-2.020311	6.691430	-0.734497
P	-6.378848	2.152132	-2.366822
O	7.775747	1.611744	2.858287
K	-4.052963	-0.003326	-1.539124
K	0.008000	4.208753	-0.014543
O	-10.082287	-0.005209	-2.074103
O	-7.044304	-0.002011	1.103644
O	-10.087491	2.168198	-3.717546
O	-7.763452	5.801216	-2.862531
O	-1.522089	8.172318	-0.545589
O	-5.450784	8.187082	-1.981717
O	-7.766686	1.607341	-2.868736
O	-2.472254	8.279918	2.124520
O	-9.189418	3.772097	-1.713729
O	-7.438017	3.757462	0.291274
O	-6.404434	3.736067	-2.370865
O	-3.511431	6.718103	-1.279550
O	-6.877346	1.568552	-5.570784
O	-4.757241	8.457956	-4.745653
O	-3.101145	11.043021	1.894084
O	0.542152	10.052893	-1.412302
O	-0.552354	10.038929	1.442411
O	-4.598166	-0.004052	-5.434145
O	-4.102512	9.099652	0.192013
O	-1.989654	5.915471	0.605569
O	-8.066595	3.758055	-4.655863
O	-6.214280	5.960468	-0.600230
O	-2.993462	9.098391	-2.764182
O	-8.958844	6.113676	-0.306314
O	-8.984570	-0.000699	-4.939831
O	-8.851776	1.583120	-0.261009
O	-2.569835	6.755588	-3.978576
O	-3.095923	2.253698	-4.947486
O	-0.522717	8.280646	-3.187325
O	-1.118826	11.041933	-3.391162
O	-5.442185	3.765285	-5.077352
O	-9.472751	2.240540	-6.503692
O	-5.557508	2.234292	1.717799
O	-5.128324	5.993444	-3.569687
O	-1.134396	5.921141	-1.744098
O	-4.518480	6.745317	1.378173
O	-11.442208	2.251034	-1.209213
O	-3.320201	4.499755	2.554693
O	-6.707874	8.395965	0.569824
O	-5.223050	1.669724	-3.280248
O	-2.047247	10.646293	-0.733417
O	-3.790469	6.750902	4.051623
O	-7.003933	6.109297	-5.590396
O	1.201666	6.140502	-3.277977
O	-1.196170	6.101799	3.269589
O	-8.212262	2.158380	2.404748
O	-0.867812	4.518365	-4.083990
O	-0.281457	6.775912	-5.536706
O	-6.078784	1.665216	-0.926729
W	9.807111	1.880179	1.759819
O	-4.680139	2.157353	-7.187800
O	-5.223056	-1.676285	-3.279174
O	-6.079724	-1.669475	-0.925686
W	-4.760900	-1.920659	-5.423598
P	-6.378906	-2.158532	-2.365464
W	-7.139975	-1.916434	1.004160
O	-6.875889	-1.574417	-5.568358
O	-3.096453	-2.260782	-4.942353
O	-5.442874	-3.773374	-5.078382
O	-4.677012	-2.164948	-7.186531
O	-7.766690	-1.613992	-2.867747
O	-6.403201	-3.742049	-2.367953
O	-7.436923	-3.762611	0.292721
O	-8.853274	-1.588711	-0.259565
O	-5.559127	-2.237749	1.720936
O	-8.214206	-2.162045	2.404406
W	-8.589379	-1.893713	-5.001416
W	8.616921	1.907932	4.980635
W	-6.619087	-5.013551	-4.272680
W	-9.809019	-1.897852	-1.792453
W	-7.848426	-4.993416	-1.086219
O	9.521559	2.246051	6.470205
O	-10.086615	-2.175877	-3.717865
O	-8.066789	-3.761742	-4.655317
O	-9.470954	-2.242015	-6.502530
O	-5.133916	-5.998656	-3.573799
O	-0.871211	-4.513818	-4.085918
O	-7.765845	-5.806929	-2.862340
O	-7.011368	-6.114423	-5.594040
O	-9.186789	-3.778951	-1.712376
O	-11.442161	-2.262364	-1.208714
O	-6.213963	-5.969083	-0.602338
O	-8.956640	-6.119734	-0.304452
O	-3.324090	-4.498650	2.551736
W	-4.098799	-7.660564	-3.321217
W	-0.630359	-6.249861	-3.870707
W	-5.315088	-7.576024	-0.125967
W	-2.974442	-6.228454	2.553575
O	-5.450683	-8.193298	-1.985143
O	-3.514121	-6.718934	-1.282406
O	-4.756593	-8.459731	-4.749721
O	-2.993477	-9.094474	-2.767559
O	-2.571418	-6.753174	-3.982194
O	-0.522922	-8.278259	-3.192906
O	-1.138564	-5.919170	-1.747199
O	1.197942	-6.133325	-3.277683
O	-0.281462	-6.770810	-5.538816
O	-4.098726	-9.101907	0.189961
O	-4.520906	-6.749049	1.375575
O	-6.706922	-8.406318	0.566804
O	-2.472379	-8.279429	2.121231
O	-1.992399	-5.915434	0.602752
O	-3.793608	-6.749431	4.047922
O	-1.200128	-6.098881	3.265432
P	-2.023076	-6.691045	-0.737449
W	-1.139774	-9.709608	-2.224401
K	0.001517	-4.207666	-0.018711
W	2.970403	-6.259288	-2.563847
W	-2.437957	-9.690716	0.952255
W	0.626234	-6.217335	3.860010
O	-1.522366	-8.170864	-0.549140
O	0.537233	-10.048926	-1.417761
O	-1.121927	-11.039779	-3.398656
O	-2.046663	-10.645234	-0.737485
O	1.990791	-5.925171	-0.614151
O	1.136121	-5.904896	1.735210
O	2.465707	-8.303439	-2.113533
O	4.515845	-6.769631	-1.378716
O	3.322678	-4.529378	-2.574510
O	3.791704	-6.793961	-4.052081
O	-3.094861	-11.042918	1.893484
O	-0.548649	-10.038158	1.439733
O	2.567156	-6.726010	3.977359
O	0.514121	-8.251506	3.198363
O	0.876396	-4.481285	4.066053
O	0.275430	-6.725894	5.531309
W	2.426626	-9.704378	-0.931411
P	2.019368	-6.688747	0.732941
W	5.305656	-7.584314	0.131113
O	10.104281	2.170384	3.679755
W	1.127555	-9.693236	2.244134
W	4.091546	-7.645070	3.328846
P	6.382630	2.156540	2.371636
O	1.515171	-8.168744	0.556784
O	3.081753	-11.065448	-1.860376
O	4.089626	-9.111339	-0.173950
O	2.033742	-10.643454	0.765330
O	3.509507	-6.714352	1.279542
O	5.441225	-8.188184	1.995551
O	6.201598	-5.971725	0.599070
O	6.700379	-8.417155	-0.552815
O	5.508402	-2.235290	-1.694976
O	2.982894	-9.078821	2.782863
O	1.106506	-11.012567	3.430598
O	4.742766	-8.438115	4.763556
O	5.137105	-5.986205	3.577136
O	3.124761	-2.249881	4.980910
W	7.835888	-4.993958	1.075183
W	7.101293	-1.914628	-1.005067
W	6.629507	-5.009254	4.269805
W	4.794025	-1.912757	5.449312
O	7.767171	-5.805055	2.851155
O	9.180469	-3.778069	1.690243
O	7.408326	-3.760642	-0.296178
O	6.402990	-3.739323	2.373746
O	8.941473	-6.114964	0.282786
O	7.008370	-0.000719	-1.106235
O	8.830903	-1.590112	0.237867
O	8.153438	-2.164131	-2.421021
O	6.064848	-1.665113	0.937709
O	8.084145	-3.758812	4.646018
O	5.466983	-3.767778	5.093867
O	7.030514	-6.116104	5.583399
O	6.909895	-1.568561	5.572794
O	4.633087	0.003232	5.460877
O	5.235981	-1.671865	3.300440
O	4.725491	-2.159935	7.212298
W	9.803397	-1.900025	1.760770
P	6.379878	-2.155277	2.373380
W	7.102369	1.913399	-1.006414
K	4.043402	0.001431	1.581093
W	8.615810	-1.891992	4.983490
W	4.797019	1.918334	5.447906
O	10.078944	-0.005162	2.037499
O	10.100092	-2.174238	3.684427
O	7.773808	-1.613477	2.860291
O	11.430433	-2.262812	1.159746
O	7.411923	3.760571	-0.300587
O	8.829619	1.585220	0.236940
O	5.509032	2.235084	-1.694810
O	8.154289	2.160963	-2.423013
O	6.066186	1.666361	0.936468
O	5.238632	1.675109	3.299746
O	9.010468	0.003029	4.914444
O	9.516579	-2.235828	6.473624
O	6.913753	1.575283	5.572247
O	3.128602	2.260112	4.980232
O	5.473401	3.771915	5.089485
O	4.729764	2.167393	7.210814
O	3.086742	11.073590	-1.854554
W	2.441719	9.707978	-0.924659
O	2.985836	9.085622	2.784345
O	1.519526	8.172924	0.557844
O	2.469458	8.310779	-2.111703
O	4.097236	9.117215	-0.171512
O	2.034171	10.647643	0.768594
O	8.949586	6.112070	0.279317
O	6.707189	8.417975	-0.552080
W	1.120177	9.697501	2.241987
W	4.090883	7.656110	3.325920
P	2.023776	6.692559	0.732903
W	2.974700	6.269074	-2.565268
W	5.317652	7.578181	0.133345
W	7.850905	4.985691	1.073995
O	0.518191	8.252360	3.198729
O	1.103786	11.014182	3.431363
O	5.446654	8.191016	1.995311
O	3.513945	6.720064	1.280406
O	4.747958	8.441676	4.762324
O	2.572812	6.729369	3.977361
O	5.140291	5.989747	3.573786
O	1.996745	5.929497	-0.614456
O	1.140592	5.908177	1.734528
O	4.520081	6.776490	-1.378711
O	3.330744	4.539850	-2.579243
O	3.794175	6.807524	-4.052982
O	6.208871	5.971416	0.597075
O	7.772975	5.805444	2.846656
O	9.186379	3.772731	1.685654
O	6.407842	3.740396	2.370576
W	0.631861	6.219613	3.860666
O	0.881697	4.483020	4.062100
O	0.283318	6.725240	5.533176
O	7.036491	6.119359	5.577368
O	11.431444	2.249485	1.155445
W	6.627480	5.017874	4.261679
O	8.091363	3.762749	4.638902

Title:	/Potassium_Countercations K4P8W48-PBE-OPT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304669
Program:	AMS 2021.106
Author:	Malcolm, Daniel
Formula:	K4O184P8W48
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:	6408.140393
COSMO surface volume:	23824.457844

Type	Value	Units
Electrostatic Energy	-66.859858	eV
Kinetic Energy	68.031105	eV
Coulomb (Steric+OrbInt) Energy	24.324231	eV
XC Energy	-72.298060	eV
Solvation	-31.881258	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-78.683840	eV


Sum-of-Fragments:	0.00000000298709
Orthogonalized Fragments:	0.00791823012988
SCF:	0.00592686461899

Factor
Cpu	141814.436258
System	2711.329721
Elapsed	234298.154171

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:	-36
Multiplicity:	1