/Potassium_Countercations K8P8W48-PBE-OPT

ATOM INFO

Atomic coordinates [Å] (optimized)

248
/Potassium_Countercations K8P8W48-PBE-OPT
W	-2.460073	9.711551	0.942006
W	-5.315458	7.568853	-0.126681
W	-1.116599	9.741247	-2.215987
W	-4.107952	7.733619	-3.329637
W	-6.639463	5.041448	-4.278174
W	-7.836702	4.979364	-1.071752
W	-8.578690	1.902304	-4.985464
W	-9.781717	1.881843	-1.771647
W	-2.969035	6.252327	2.553699
W	-0.623296	6.304602	-3.885234
W	-7.102907	1.916880	1.029658
W	-4.776481	1.914916	-5.434114
P	-2.021343	6.712346	-0.731175
P	-6.352029	2.162356	-2.338502
K	-3.395539	4.157054	-2.884877
K	-4.074509	0.002795	-1.427517
K	-0.007289	4.238910	0.000527
O	-10.045275	-0.002567	-2.069355
O	-7.010218	0.001126	1.126154
O	-10.055597	2.164102	-3.713644
O	-7.761251	5.802399	-2.861543
O	-1.519982	8.190145	-0.559402
O	-5.452151	8.209612	-1.986189
O	-7.731259	1.615910	-2.853398
O	-2.472615	8.313846	2.121128
O	-9.161417	3.767974	-1.710599
O	-7.422571	3.764319	0.308517
O	-6.364752	3.747982	-2.350289
O	-3.511672	6.722283	-1.281652
O	-6.843100	1.585974	-5.538036
O	-4.772139	8.515957	-4.759217
O	-3.103564	11.070661	1.875121
O	0.553727	10.060007	-1.432023
O	-0.551294	10.061255	1.425306
O	-4.603412	-0.000692	-5.445385
O	-4.100457	9.117180	0.177308
O	-1.976476	5.954238	0.618662
O	-8.055303	3.765324	-4.654302
O	-6.198786	5.970138	-0.610045
O	-2.997808	9.132075	-2.777554
O	-8.939895	6.109508	-0.295167
O	-8.941762	-0.000198	-4.931449
O	-8.835624	1.585858	-0.238669
O	-2.594957	6.773792	-3.977128
O	-3.116312	2.260398	-4.894418
O	-0.539028	8.281473	-3.190033
O	-1.106182	11.051637	-3.405369
O	-5.423110	3.784488	-5.045505
O	-9.442633	2.232365	-6.494131
O	-5.529715	2.242887	1.750807
O	-5.146024	6.034742	-3.594069
O	-1.159215	5.908885	-1.739549
O	-4.510975	6.763350	1.376389
O	-11.415049	2.247705	-1.200831
O	-3.285798	4.519868	2.570556
O	-6.702787	8.398397	0.567917
O	-5.169718	1.692154	-3.227907
O	-2.036519	10.665163	-0.750111
O	-3.793938	6.776698	4.040044
O	-7.033348	6.122424	-5.608834
O	1.186910	6.148728	-3.293550
O	-1.186699	6.150564	3.289975
O	-8.185734	2.164384	2.419957
O	-0.933117	4.561676	-4.068730
O	-0.289029	6.791465	-5.559061
O	-6.068651	1.671050	-0.896327
W	9.781059	1.879754	1.779416
O	-4.646553	2.176978	-7.183888
O	-5.168249	-1.691225	-3.227798
O	-6.066225	-1.670283	-0.895850
W	-4.776676	-1.917406	-5.435397
P	-6.350330	-2.161366	-2.337833
W	-7.101188	-1.914358	1.031081
O	-6.843500	-1.588288	-5.539022
O	-3.116336	-2.261633	-4.896403
O	-5.423084	-3.784512	-5.045519
O	-4.646999	-2.177627	-7.185439
O	-7.730019	-1.616154	-2.852399
O	-6.362087	-3.747143	-2.348525
O	-7.418373	-3.763032	0.311055
O	-8.833709	-1.586864	-0.237338
O	-5.526929	-2.238589	1.750816
O	-8.182637	-2.162510	2.422547
W	-8.579661	-1.897420	-4.984676
K	-3.403968	-4.141567	-2.864633
W	-6.642561	-5.038896	-4.276930
W	-9.779293	-1.889928	-1.769446
W	-7.828561	-4.981862	-1.066279
O	9.431663	2.232109	6.501403
O	-10.054320	-2.167209	-3.711937
O	-8.054260	-3.766231	-4.652414
O	-9.444858	-2.233698	-6.491190
O	-5.141951	-6.030796	-3.592261
O	-0.936115	-4.551913	-4.060225
O	-7.756899	-5.803591	-2.857814
O	-7.032394	-6.124647	-5.604847
O	-9.157374	-3.770769	-1.708566
O	-11.412977	-2.253309	-1.198037
O	-6.193602	-5.970175	-0.607940
O	-8.933993	-6.109452	-0.289442
O	-3.286056	-4.521543	2.576925
W	-4.108452	-7.724832	-3.330309
W	-0.622653	-6.294332	-3.880584
W	-5.309642	-7.573239	-0.124791
W	-2.968026	-6.253845	2.557472
O	-5.449161	-8.208332	-1.986452
O	-3.510182	-6.719387	-1.278626
O	-4.768726	-8.510560	-4.759619
O	-2.995458	-9.126674	-2.776866
O	-2.591587	-6.769752	-3.975377
O	-0.536277	-8.274598	-3.189236
O	-1.157859	-5.904728	-1.734664
O	1.187083	-6.138037	-3.287434
O	-0.285460	-6.777364	-5.555080
O	-4.096257	-9.115950	0.177744
O	-4.509594	-6.764631	1.379433
O	-6.699935	-8.400436	0.566834
O	-2.470080	-8.313683	2.121774
O	-1.975656	-5.951865	0.622959
O	-3.792703	-6.780854	4.043090
O	-1.185558	-6.151997	3.293996
P	-2.020028	-6.709283	-0.727388
W	-1.121294	-9.734560	-2.220731
K	0.000434	-4.240638	0.006735
W	2.969462	-6.242608	-2.552978
W	-2.451386	-9.711414	0.942522
W	0.623670	-6.309597	3.887370
O	-1.517968	-8.186856	-0.557237
O	0.552189	-10.054586	-1.433006
O	-1.103293	-11.044930	-3.409871
O	-2.034526	-10.662426	-0.752206
O	1.977654	-5.945809	-0.615305
O	1.159335	-5.909672	1.742934
O	2.473005	-8.302970	-2.123967
O	4.511645	-6.756702	-1.377038
O	3.288307	-4.510323	-2.566530
O	3.793254	-6.764061	-4.040985
O	-3.098444	-11.070534	1.873142
O	-0.547346	-10.060634	1.424390
O	2.593219	-6.784088	3.979986
O	0.539867	-8.287190	3.188294
O	0.937055	-4.568030	4.075063
O	0.286718	-6.800104	5.559720
W	2.455426	-9.705655	-0.950250
P	2.021728	-6.709177	0.731699
W	5.312387	-7.570115	0.124090
O	10.049573	2.164771	3.721120
W	1.126132	-9.741728	2.212717
W	4.111279	-7.732734	3.329477
K	3.399721	-4.148504	2.867035
O	1.520559	-8.186569	0.555994
O	3.104556	-11.060236	-1.886007
O	4.098871	-9.111517	-0.182152
O	2.040038	-10.663558	0.740325
O	3.512093	-6.720495	1.282429
O	5.452945	-8.210019	1.983766
O	6.196618	-5.968339	0.611607
O	6.702230	-8.395034	-0.570905
O	5.540613	-2.245116	-1.754602
O	3.000472	-9.134639	2.771547
O	1.110470	-11.057192	3.396160
O	4.774699	-8.520657	4.756032
O	5.141087	-6.036018	3.593655
O	3.109143	-2.260380	4.884650
W	7.832095	-4.983707	1.072401
W	7.111596	-1.917419	-1.029370
W	6.637645	-5.040457	4.279872
W	4.767689	-1.917058	5.429716
O	7.757143	-5.804844	2.864496
O	9.160343	-3.772383	1.716637
O	7.428476	-3.765125	-0.307798
O	6.363529	-3.749108	2.349069
O	8.938138	-6.113381	0.299555
O	7.016711	-0.001262	-1.126216
O	8.839750	-1.588422	0.244107
O	8.198429	-2.163645	-2.416794
O	6.070951	-1.672827	0.893795
O	8.048099	-3.766192	4.657988
O	5.415253	-3.785164	5.042242
O	7.025340	-6.122584	5.611195
O	6.834358	-1.587669	5.538379
O	4.595399	-0.000912	5.440229
O	5.165950	-1.693138	3.222708
O	4.632196	-2.178471	7.179064
W	9.780520	-1.891775	1.779255
P	6.350976	-2.163410	2.336756
W	7.110841	1.914095	-1.030002
K	4.077255	-0.002575	1.423571
W	8.572459	-1.898745	4.991270
W	4.767401	1.915166	5.429235
O	10.045780	-0.003649	2.079012
O	10.050222	-2.168188	3.722526
O	7.729058	-1.617498	2.855102
O	11.416298	-2.254142	1.213070
O	7.428087	3.761676	-0.308372
O	8.838229	1.583354	0.244499
O	5.539813	2.242316	-1.755248
O	8.198192	2.160573	-2.417156
O	6.070317	1.669660	0.893228
O	5.165817	1.690449	3.222353
O	8.935790	-0.000713	4.937406
O	9.430827	-2.232773	6.502009
O	6.834674	1.585207	5.538777
O	3.108829	2.258236	4.884187
O	5.415372	3.782724	5.041277
O	4.631991	2.177044	7.178517
O	3.107972	11.065653	-1.880869
W	2.463314	9.708164	-0.946034
O	2.999205	9.133889	2.772190
O	1.520697	8.188549	0.554782
O	2.473061	8.308956	-2.124049
O	4.101906	9.112981	-0.181465
O	2.038467	10.664688	0.742628
O	8.939015	6.109314	0.299082
O	6.703104	8.390815	-0.569518
W	1.119439	9.741900	2.211295
W	4.107946	7.733683	3.327688
P	2.019842	6.710135	0.728185
W	2.968302	6.249135	-2.556548
W	5.315270	7.562463	0.125531
W	7.837203	4.976485	1.073673
O	0.538765	8.284807	3.186093
O	1.106964	11.054743	3.397764
O	5.452253	8.206867	1.983312
O	3.510422	6.719464	1.279350
O	4.773189	8.517655	4.755680
O	2.592607	6.780297	3.976966
O	5.140876	6.033425	3.592073
O	1.974828	5.948829	-0.619906
O	1.157186	5.909698	1.738371
O	4.510027	6.757440	-1.377687
O	3.285426	4.516391	-2.573393
O	3.794653	6.772808	-4.042342
O	6.196449	5.963550	0.610224
O	7.758433	5.801599	2.863605
O	9.161168	3.767146	1.714950
O	6.364021	3.745915	2.348060
W	0.622586	6.306664	3.883224
O	0.935368	4.564733	4.068536
O	0.285727	6.795123	5.556215
K	3.399588	4.146704	2.865466
O	11.415482	2.246543	1.212122
W	6.635150	5.039949	4.277771
O	8.047909	3.763955	4.656825
O	7.025428	6.120842	5.609403
P	6.350888	2.160085	2.336148
W	8.571737	1.900055	4.991077
O	7.728686	1.613690	2.854717

Title:	/Potassium_Countercations K8P8W48-PBE-OPT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304668
Program:	AMS 2021.103
Author:	Malcolm, Daniel
Formula:	K8O184P8W48
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:	6076.270033
COSMO surface volume:	24190.354192

Type	Value	Units
Electrostatic Energy	-68.080552	eV
Kinetic Energy	67.990014	eV
Coulomb (Steric+OrbInt) Energy	18.234647	eV
XC Energy	-72.110921	eV
Solvation	-24.855919	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-78.822732	eV


Sum-of-Fragments:	0.00000000299982
Orthogonalized Fragments:	0.00793958639901
SCF:	0.00584304909144

Factor
Cpu	5568.832000
System	444.933548
Elapsed	8524.062534

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:	-32
Multiplicity:	1