/Non-Potassium_Countercations Be8P8W48-PBE-OPT

ATOM INFO

Atomic coordinates [Å] (optimized)

248
/Non-Potassium_Countercations Be8P8W48-PBE-OPT
W	-2.475647	9.672078	0.907396
W	-5.322916	7.467228	-0.049257
W	-1.186375	9.613900	-2.268938
W	-4.032234	7.509289	-3.372503
W	-6.369627	4.890614	-4.237930
W	-7.812264	4.984433	-1.025964
W	-8.324930	1.846093	-4.911140
W	-9.833097	1.962478	-1.830065
W	-3.085574	6.416751	2.855964
W	-0.653364	6.273713	-4.023226
W	-7.722535	2.099217	1.403580
W	-4.550874	1.851327	-5.154394
P	-1.939331	6.593004	-0.553918
P	-6.421882	2.045655	-1.814081
Be	-3.205979	4.359021	-3.782959
Be	-5.127462	-0.188453	-1.957345
Be	-0.397308	5.539207	0.554694
O	-10.059443	0.034730	-2.107095
O	-7.719403	0.164552	1.575436
O	-9.864895	2.114842	-3.869965
O	-7.308099	5.729957	-2.788257
O	-1.529623	8.093446	-0.507774
O	-5.366133	7.748259	-1.949871
O	-7.691892	1.518016	-2.574970
O	-2.521483	8.389656	2.211314
O	-9.092933	3.791331	-1.828911
O	-7.828662	3.882856	0.505926
O	-6.213543	3.563240	-2.088667
O	-3.276249	6.360720	-1.262488
O	-6.425820	1.428108	-5.196474
O	-4.972387	8.244827	-4.630811
O	-3.131877	11.087259	1.701923
O	0.536045	9.842254	-1.627165
O	-0.567849	9.980849	1.307690
O	-4.100860	-0.001152	-4.858348
O	-4.067192	8.981272	0.100843
O	-1.884148	5.997526	0.952285
O	-7.800236	3.680460	-4.511345
O	-6.160272	5.780785	-0.330560
O	-3.041778	8.937459	-2.721590
O	-8.909585	6.254394	-0.562203
O	-8.643305	-0.040330	-4.938620
O	-9.244441	1.726408	-0.137763
O	-2.544804	6.983890	-4.346127
O	-3.346015	2.795202	-4.095837
O	-0.554626	7.998281	-3.222138
O	-1.184374	10.807389	-3.540616
O	-5.360814	3.670404	-5.251673
O	-8.893874	2.180761	-6.522160
O	-6.294155	2.437744	2.375963
O	-4.473967	5.428647	-3.610553
O	-0.717470	5.720446	-1.019198
O	-4.492579	6.800493	1.527838
O	-11.519844	2.381821	-1.608415
O	-3.436616	4.693395	2.939066
O	-6.710316	8.347485	0.511280
O	-5.151198	1.268183	-2.379766
O	-2.017339	10.569341	-0.865260
O	-3.866800	7.046528	4.296321
O	-6.698331	6.076294	-5.458378
O	1.053948	5.769200	-3.420011
O	-1.254705	6.250758	3.547252
O	-9.029705	2.437269	2.541622
O	-1.667116	4.741319	-3.708176
O	-0.298696	6.388309	-5.724046
O	-6.455411	1.736761	-0.306102
W	9.741489	1.778222	2.055921
O	-3.978953	1.937556	-6.793074
O	-5.120383	-1.406732	-2.988253
O	-5.974301	-1.065782	-0.859912
W	-4.619718	-1.885893	-5.173499
P	-6.311561	-1.988182	-2.093088
W	-7.611482	-1.726560	1.411291
O	-6.514719	-1.520374	-5.361641
O	-3.303856	-2.890571	-4.308809
O	-5.427009	-3.718710	-5.211856
O	-4.098446	-1.888943	-6.834813
O	-7.663760	-1.554976	-2.720479
O	-6.137970	-3.499567	-1.950046
O	-7.537914	-3.523154	0.500892
O	-8.948134	-1.505827	-0.164998
O	-5.971334	-1.914201	2.025848
O	-8.639495	-2.200374	2.745193
W	-8.382716	-1.931361	-4.916283
Be	-3.197080	-4.419900	-3.875351
W	-6.388563	-4.953350	-4.178448
W	-9.769953	-1.824187	-1.792370
W	-7.712488	-4.790737	-0.874595
O	8.832001	2.145305	6.692428
O	-9.899126	-2.130919	-3.767610
O	-7.841585	-3.738740	-4.461769
O	-9.071260	-2.303150	-6.472558
O	-4.489425	-5.452734	-3.587655
O	-1.658377	-4.803455	-3.783180
O	-7.278773	-5.648899	-2.634157
O	-6.753966	-6.173422	-5.348725
O	-9.017587	-3.685357	-1.694941
O	-11.394206	-2.281681	-1.347263
O	-6.038784	-5.644347	-0.214543
O	-8.789110	-5.994248	-0.219049
O	-3.204057	-4.480502	2.872707
W	-4.039553	-7.543323	-3.253245
W	-0.659535	-6.354314	-4.036556
W	-5.249105	-7.328834	0.093857
W	-2.844649	-6.202938	2.842702
O	-5.352209	-7.706283	-1.786696
O	-3.221408	-6.355180	-1.299050
O	-5.036851	-8.297688	-4.457581
O	-3.054854	-8.973607	-2.604679
O	-2.582264	-7.052808	-4.281503
O	-0.570715	-8.068747	-3.205368
O	-0.658351	-5.723237	-1.143674
O	1.059290	-5.846908	-3.486219
O	-0.349230	-6.538081	-5.739349
O	-3.992855	-8.868446	0.255160
O	-4.334751	-6.649446	1.627172
O	-6.624829	-8.168733	0.736383
O	-2.325745	-8.218114	2.268772
O	-1.805219	-5.877118	0.852901
O	-3.513020	-6.765269	4.363806
O	-0.954491	-5.962349	3.401780
P	-1.872052	-6.565357	-0.609507
W	-1.185138	-9.645938	-2.187163
Be	-0.326970	-5.450737	0.417601
W	2.966281	-6.033079	-2.881205
W	-2.400559	-9.557119	1.022660
W	0.799494	-6.430272	3.955206
O	-1.462478	-8.058502	-0.484962
O	0.561859	-9.870129	-1.600006
O	-1.233751	-10.881225	-3.416090
O	-1.988722	-10.532816	-0.723952
O	2.159342	-5.732148	-0.924409
O	0.938204	-5.647947	1.241393
O	2.420003	-8.083380	-2.413464
O	4.552438	-6.556861	-1.781942
O	3.319537	-4.311506	-2.965190
O	3.618612	-6.612258	-4.412461
O	-3.055156	-10.918601	1.906317
O	-0.475537	-9.926774	1.369733
O	2.645306	-7.138727	4.105299
O	0.637477	-8.133529	3.041908
O	1.743705	-4.823982	3.860115
O	0.444539	-6.698557	5.635864
W	2.482298	-9.450370	-1.212741
P	2.037849	-6.462078	0.425789
W	5.366505	-7.305083	-0.237031
O	9.742279	2.040227	4.012580
W	1.260325	-9.638561	1.991161
W	4.137427	-7.578011	3.052221
Be	3.278653	-4.438882	3.788107
O	1.532744	-7.941864	0.294573
O	3.146159	-10.785904	-2.133247
O	4.097121	-8.798444	-0.435766
O	2.077118	-10.461705	0.489376
O	3.385460	-6.395671	1.197677
O	5.478009	-7.762630	1.644477
O	6.177826	-5.647313	0.217183
O	6.753201	-8.131179	-0.878857
O	6.453052	-2.226291	-2.261881
O	3.142512	-8.999572	2.409606
O	1.329440	-10.914552	3.176557
O	5.120157	-8.339298	4.268282
O	4.527353	-5.499289	3.543485
O	3.451686	-2.862463	4.025467
W	7.797383	-4.922475	1.052714
W	7.928564	-1.953793	-1.338178
W	6.340530	-5.006896	4.340981
W	4.508613	-1.948301	5.250152
O	7.250692	-5.694417	2.762564
O	9.114351	-3.801388	1.922315
O	7.851736	-3.692231	-0.393174
O	6.166303	-3.490123	1.987027
O	8.887840	-6.174034	0.530250
O	7.976308	-0.037393	-1.497422
O	9.344003	-1.688844	0.288553
O	9.194425	-2.355094	-2.489908
O	6.577308	-1.376647	0.451174
O	7.755090	-3.783154	4.584933
O	5.300083	-3.865650	5.373924
O	6.711481	-6.252165	5.487813
O	6.359058	-1.590360	5.316276
O	4.044020	-0.127715	4.989002
O	5.265112	-1.045232	2.332905
O	3.859965	-2.139576	6.855313
W	9.880471	-1.998311	1.998103
P	6.460191	-1.992160	1.947744
W	7.842461	1.874441	-1.280045
Be	5.689631	-0.183355	1.041218
W	8.305708	-1.956052	5.046358
W	4.430100	1.829583	5.229152
O	10.037740	-0.095210	2.350098
O	9.869135	-2.211385	4.048869
O	7.738573	-1.606099	2.748535
O	11.572128	-2.406151	1.811642
O	7.672779	3.594918	-0.321493
O	8.977987	1.484357	0.393699
O	6.252601	2.016078	-2.027494
O	8.977252	2.385498	-2.510701
O	5.912696	1.317541	0.883132
O	4.889724	1.660549	3.146975
O	8.510046	-0.085260	5.109959
O	8.838587	-2.330479	6.661438
O	6.323893	1.429886	5.494293
O	2.686489	2.381888	4.605448
O	5.050395	3.658769	5.023523
O	4.063057	1.869649	6.939755
O	3.108812	10.762932	-2.134041
W	2.454846	9.433370	-1.194200
O	2.941422	8.971212	2.507954
O	1.469271	7.949282	0.305548
O	2.405925	8.038953	-2.367723
O	4.057971	8.816338	-0.401317
O	2.017412	10.465880	0.494691
O	8.944472	5.994372	0.519343
O	6.691227	8.119967	-0.801159
W	1.159222	9.683977	1.995239
W	4.058257	7.575274	3.078544
P	1.990182	6.482176	0.463592
W	2.941027	5.978312	-2.789063
W	5.313877	7.297787	-0.128714
W	7.810064	4.815071	1.123700
O	0.486406	8.209324	3.060179
O	1.197641	10.991035	3.148556
O	5.393399	7.941442	1.740966
O	3.388643	6.447543	1.151091
O	4.783788	8.368106	4.450381
O	2.467430	6.772606	3.847038
O	4.829041	5.787995	3.389568
O	2.063426	5.696680	-0.858182
O	0.902720	5.706146	1.356314
O	4.514167	6.507069	-1.647747
O	3.318150	4.260650	-2.834911
O	3.626900	6.538958	-4.312765
O	6.177135	5.713051	0.426169
O	7.492141	5.635176	2.891439
O	9.047171	3.625203	1.935395
O	6.195957	3.557132	2.144245
W	0.568707	6.525818	4.009864
O	0.891408	4.640188	4.198197
O	0.372208	7.033721	5.657299
Be	1.816513	3.526232	4.361528
O	11.389167	2.210961	1.681906
W	6.277016	4.935448	4.216654
O	7.630285	3.608437	4.706995
O	6.577125	6.033972	5.528169
P	6.134387	2.006129	2.305829
W	8.168496	1.830554	5.106716
O	7.473680	1.450667	2.899266

Title:	/Non-Potassium_Countercations Be8P8W48-PBE-OPT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304664
Program:	AMS 2021.106
Author:	Malcolm, Daniel
Formula:	Be8O184P8W48
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:	6795.273045
COSMO surface volume:	21155.447263

Type	Value	Units
Electrostatic Energy	-69.705398	eV
Kinetic Energy	68.002540	eV
Coulomb (Steric+OrbInt) Energy	7.971276	eV
XC Energy	-70.670413	eV
Solvation	-14.193362	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-78.595356	eV


Sum-of-Fragments:	0.00000000298039
Orthogonalized Fragments:	0.00821637507435
SCF:	0.00643321809617

Factor
Cpu	13060.759279
System	771.895237
Elapsed	15791.810814

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