/Non-Potassium_Countercations Mg8P8W48-PBE-OPT

ATOM INFO

Atomic coordinates [Å] (optimized)

248
/Non-Potassium_Countercations Mg8P8W48-PBE-OPT
W	-2.481924	9.563536	1.034252
W	-5.362210	7.428576	0.031938
W	-1.168355	9.694290	-2.132702
W	-4.172344	7.685075	-3.191662
W	-6.544702	5.035661	-4.188776
W	-7.931731	4.949068	-1.040094
W	-8.381080	1.894730	-5.037316
W	-9.848912	1.886309	-1.931601
W	-2.964748	6.142061	2.692746
W	-0.625418	6.376518	-3.949982
W	-7.564085	1.911521	1.199824
W	-4.573006	1.883772	-5.181479
P	-2.036832	6.603522	-0.689555
P	-6.404774	2.120164	-2.155427
Mg	-3.298930	4.610251	-4.083450
Mg	-5.052043	0.000623	-1.498067
Mg	0.003223	5.142386	-0.003609
O	-10.079018	-0.000242	-2.260301
O	-7.500936	0.000133	1.295397
O	-9.919779	2.156663	-3.928873
O	-7.631697	5.799141	-2.808440
O	-1.545522	8.075731	-0.499006
O	-5.504222	8.033683	-1.831128
O	-7.728484	1.591408	-2.798832
O	-2.435816	8.139292	2.202493
O	-9.194669	3.769724	-1.831134
O	-7.697350	3.716380	0.364053
O	-6.348994	3.672376	-2.169933
O	-3.508508	6.555484	-1.185316
O	-6.525411	1.600775	-5.385457
O	-4.952608	8.419852	-4.564639
O	-3.099141	10.891412	1.997529
O	0.531644	9.930057	-1.430496
O	-0.547267	9.912188	1.470441
O	-4.217965	0.000952	-5.003589
O	-4.108893	8.960165	0.284748
O	-1.837394	5.800914	0.653122
O	-7.851853	3.750584	-4.650389
O	-6.264847	5.838445	-0.436393
O	-3.053459	9.053871	-2.669515
O	-9.038404	6.118792	-0.370814
O	-8.662224	0.000336	-5.041759
O	-9.078778	1.599678	-0.299959
O	-2.669655	6.735971	-3.963172
O	-3.097506	2.558895	-4.365342
O	-0.626405	8.202722	-3.176745
O	-1.191548	10.996450	-3.301728
O	-5.204406	3.818744	-4.920466
O	-9.038790	2.233027	-6.620095
O	-6.031739	2.237825	2.005655
O	-4.910611	5.796544	-3.413409
O	-1.056352	5.829414	-1.638622
O	-4.472797	6.618672	1.493623
O	-11.513853	2.272941	-1.550613
O	-3.249288	4.405795	2.611326
O	-6.705892	8.259204	0.764611
O	-5.168494	1.500835	-2.895495
O	-2.055893	10.548734	-0.650621
O	-3.740689	6.585189	4.203412
O	-6.821566	6.172842	-5.474359
O	1.133006	6.025030	-3.373561
O	-1.131936	5.987915	3.376546
O	-8.738059	2.202577	2.474697
O	-1.249215	4.675582	-4.157894
O	-0.294738	6.848948	-5.603240
O	-6.223870	1.515532	-0.713398
W	9.844507	1.885673	1.885896
O	-4.176184	2.033412	-6.878527
O	-5.168246	-1.499513	-2.895512
O	-6.223547	-1.514629	-0.713382
W	-4.572150	-1.882186	-5.180864
P	-6.404287	-2.119321	-2.155365
W	-7.563788	-1.911246	1.199791
O	-6.524803	-1.599590	-5.385575
O	-3.096854	-2.556415	-4.363861
O	-5.203306	-3.816883	-4.920073
O	-4.174563	-2.032046	-6.877728
O	-7.728047	-1.590985	-2.798921
O	-6.347971	-3.671482	-2.169753
O	-7.696565	-3.716282	0.364109
O	-9.078261	-1.599925	-0.300179
O	-6.031466	-2.237477	2.005736
O	-8.737852	-2.202619	2.474500
W	-8.380320	-1.893704	-5.037532
Mg	-3.297437	-4.607780	-4.080405
W	-6.543544	-5.034310	-4.189005
W	-9.848279	-1.887155	-1.931842
W	-7.930188	-4.949107	-1.040056
O	9.083845	2.232375	6.581619
O	-9.919013	-2.156786	-3.929076
O	-7.850901	-3.749816	-4.650600
O	-9.037862	-2.232382	-6.620302
O	-4.909181	-5.794564	-3.413369
O	-1.247471	-4.672374	-4.156982
O	-7.630021	-5.798498	-2.808690
O	-6.819676	-6.171551	-5.474713
O	-9.193637	-3.769941	-1.831286
O	-11.513186	-2.274106	-1.550982
O	-6.263340	-5.837855	-0.436491
O	-9.036770	-6.118994	-0.370987
O	-3.248513	-4.406579	2.613123
W	-4.170885	-7.682702	-3.191958
W	-0.623604	-6.373275	-3.949648
W	-5.360715	-7.428176	0.031701
W	-2.963875	-6.142886	2.693482
O	-5.502649	-8.032239	-1.831862
O	-3.507238	-6.553784	-1.185213
O	-4.950437	-8.417099	-4.565550
O	-3.051722	-9.051276	-2.670280
O	-2.667603	-6.732867	-3.962305
O	-0.624552	-8.199435	-3.176665
O	-1.055301	-5.827017	-1.637861
O	1.134705	-6.022472	-3.372336
O	-0.292189	-6.845463	-5.602809
O	-4.107441	-8.959442	0.283554
O	-4.471859	-6.618754	1.493834
O	-6.704521	-8.259050	0.763892
O	-2.434867	-8.139685	2.202018
O	-1.836291	-5.800175	0.653927
O	-3.740077	-6.587011	4.203711
O	-1.131213	-5.989048	3.377549
P	-2.035617	-6.601934	-0.689301
W	-1.166945	-9.691187	-2.133886
Mg	0.004564	-5.141810	-0.001939
W	2.967453	-6.180202	-2.688356
W	-2.480509	-9.563469	1.033149
W	0.625574	-6.343987	3.956722
O	-1.543999	-8.074065	-0.499273
O	0.532827	-9.928337	-1.431058
O	-1.189488	-10.991863	-3.304492
O	-2.054425	-10.547030	-0.652536
O	1.842304	-5.814213	-0.650249
O	1.059772	-5.818392	1.641241
O	2.427858	-8.171302	-2.180341
O	4.470209	-6.654715	-1.484571
O	3.260802	-4.444649	-2.624968
O	3.739562	-6.642685	-4.195244
O	-3.098292	-10.891809	1.995392
O	-0.546368	-9.912324	1.469738
O	2.670961	-6.713522	3.978657
O	0.620865	-8.175619	3.200139
O	1.259221	-4.645349	4.145955
O	0.292423	-6.798523	5.614473
W	2.468582	-9.583810	-0.998814
P	2.037267	-6.605233	0.700096
W	5.355790	-7.450950	-0.010906
O	9.936770	2.156288	3.880907
W	1.155016	-9.679546	2.168875
W	4.167901	-7.676237	3.214425
Mg	3.312308	-4.597484	4.088715
O	1.539515	-8.076973	0.521971
O	3.081358	-10.923021	-1.949135
O	4.097471	-8.980437	-0.252417
O	2.037940	-10.551941	0.695917
O	3.508732	-6.560017	1.196468
O	5.499343	-8.037914	1.856031
O	6.256436	-5.852378	0.432332
O	6.698922	-8.294343	-0.730211
O	5.984891	-2.242101	-2.006466
O	3.043478	-9.043307	2.701152
O	1.171577	-10.970840	3.350010
O	4.944816	-8.404748	4.592607
O	4.918182	-5.791218	3.418959
O	3.117047	-2.551915	4.394353
W	7.923369	-4.952188	1.015346
W	7.526336	-1.913431	-1.219197
W	6.563077	-5.034166	4.176412
W	4.604591	-1.883127	5.193775
O	7.638517	-5.799286	2.788605
O	9.191586	-3.771248	1.795132
O	7.671238	-3.720218	-0.385634
O	6.347292	-3.674960	2.158863
O	9.027765	-6.118390	0.336256
O	7.461095	-0.001667	-1.315944
O	9.056230	-1.602217	0.263398
O	8.685532	-2.204489	-2.507530
O	6.206090	-1.516813	0.705887
O	7.875385	-3.750167	4.626519
O	5.231632	-3.813968	4.919599
O	6.849497	-6.171323	5.459982
O	6.559469	-1.598234	5.375255
O	4.249530	-0.000578	5.020342
O	5.174158	-1.503138	2.899085
O	4.228289	-2.034516	6.895460
W	9.844928	-1.888100	1.886819
P	6.402090	-2.122635	2.145287
W	7.525818	1.910079	-1.220082
Mg	5.043360	-0.001300	1.504690
W	8.409771	-1.894068	5.006847
W	4.604328	1.882220	5.192742
O	10.077506	-0.000880	2.211271
O	9.937206	-2.157194	3.882039
O	7.732682	-1.594056	2.775083
O	11.505869	-2.273699	1.487576
O	7.670092	3.717501	-0.387284
O	9.055669	1.599638	0.262588
O	5.984330	2.237826	-2.007657
O	8.685040	2.200811	-2.508451
O	6.205593	1.514020	0.705007
O	5.173888	1.501367	2.898251
O	8.693406	-0.000243	5.005989
O	9.084103	-2.232083	6.582738
O	6.559180	1.597416	5.374434
O	3.116593	2.550399	4.392896
O	5.231187	3.812841	4.917837
O	4.227810	2.034414	6.894298
O	3.080505	10.924120	-1.948692
W	2.467939	9.584215	-0.999109
O	3.043055	9.042247	2.700105
O	1.538675	8.076867	0.520979
O	2.426417	8.172589	-2.181450
O	4.096731	8.979825	-0.253574
O	2.037334	10.551733	0.696035
O	9.027035	6.116028	0.333650
O	6.698207	8.293300	-0.731460
W	1.154256	9.678898	2.168525
W	4.167070	7.674989	3.212888
P	2.036355	6.604992	0.698613
W	2.966004	6.181491	-2.690178
W	5.355197	7.449650	-0.012270
W	7.922784	4.949869	1.013091
O	0.620586	8.174481	3.199302
O	1.171540	10.969609	3.350314
O	5.498792	8.036493	1.854398
O	3.507840	6.559379	1.194896
O	4.944392	8.403014	4.591120
O	2.670498	6.712245	3.977354
O	4.917511	5.789743	3.417025
O	1.841190	5.814531	-0.651991
O	1.058819	5.817958	1.639663
O	4.468914	6.654737	-1.486425
O	3.258901	4.445804	-2.627915
O	3.738009	6.644376	-4.197000
O	6.255495	5.850735	0.430139
O	7.637847	5.797723	2.786292
O	9.190723	3.769339	1.793147
O	6.346675	3.673017	2.156894
W	0.624915	6.342798	3.955447
O	1.258731	4.644214	4.145463
O	0.292066	6.797455	5.613232
Mg	3.311811	4.595969	4.087956
O	11.505259	2.271830	1.486404
W	6.562468	5.033223	4.174171
O	7.874831	3.749244	4.624844
O	6.848985	6.170599	5.457501
P	6.401653	2.120675	2.144086
W	8.409429	1.893741	5.005903
O	7.732315	1.592462	2.774118

Title:	/Non-Potassium_Countercations Mg8P8W48-PBE-OPT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304710
Program:	AMS 2021.106
Author:	Malcolm, Daniel
Formula:	Mg8O184P8W48
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:	6801.93740092
COSMO surface volume:	21366.69775501

Type	Value	Units
Electrostatic Energy	-1887.178761	eV
Kinetic Energy	1843.175935	eV
Coulomb (Steric+OrbInt) Energy	223.698940	eV
XC Energy	-1925.256678	eV
Solvation	-383.521294	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-2129.081861	eV


Sum-of-Fragments:	0.00000000309804
Orthogonalized Fragments:	0.00836544909818
SCF:	0.00621769169967

Factor
Cpu	9340.76049600
System	644.21130900
Elapsed	13151.24372602

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