/Tungsten-48_Frameworks P8W48-PBE-OPT

ATOM INFO

Atomic coordinates [Å] (optimized)

240
/Tungsten-48_Frameworks P8W48-PBE-OPT
W	22.847368	9.762012	7.533811
W	19.874999	7.703778	6.429105
W	23.821623	9.733901	4.250984
W	20.956176	7.567677	3.191408
W	18.387023	4.981993	2.234638
W	17.386444	5.015932	5.496131
W	16.412100	1.881736	1.566523
W	15.385305	1.902052	4.841012
W	22.130525	6.302975	9.107769
W	24.524949	6.310708	2.692881
W	18.123234	1.907299	7.533138
W	20.237396	1.910604	1.018851
P	23.126823	6.731790	5.821172
P	18.762597	2.125029	4.125135
O	15.122278	-0.002694	4.542474
O	18.231516	-0.006795	7.654814
O	15.009207	2.169535	2.894585
O	17.364085	5.800362	3.684102
O	23.604565	8.225860	5.997901
O	19.684045	8.205806	4.520825
O	17.351410	1.604105	3.654552
O	22.647422	8.318778	8.657074
O	16.013561	3.743625	4.880771
O	17.801973	3.756808	6.847808
O	18.740290	3.720063	4.121028
O	21.632397	6.751456	5.255619
O	18.122263	1.593442	0.950438
O	20.364389	8.435051	1.779834
O	22.056114	11.075924	8.421550
O	25.623749	10.097867	5.110891
O	24.614232	10.100228	8.024131
O	20.401581	-0.007604	0.967505
O	21.043013	9.127785	6.728105
O	23.123475	5.979416	7.170982
O	16.964305	3.787073	1.868812
O	18.953875	5.999319	5.903505
O	22.104906	9.139664	3.753648
O	16.227724	6.084746	6.280498
O	16.032418	-0.003875	1.600591
O	16.371066	1.567774	6.352439
O	22.568681	6.795788	2.576586
O	21.925952	2.258681	1.433212
O	24.611030	8.337563	3.352222
O	23.959811	11.097351	3.127019
O	19.585253	3.780342	1.400169
O	15.496807	2.251057	0.098336
O	19.746669	2.234713	8.163529
O	19.992978	5.969154	2.928666
O	24.019048	5.983168	4.805307
O	20.574446	6.778543	7.923843
O	13.760430	2.236987	5.464232
O	21.804919	4.561687	9.120067
O	18.413209	8.450959	7.070230
O	19.874171	1.654995	3.156344
O	23.080381	10.692874	5.810290
O	21.291901	6.828035	10.585626
O	18.043389	6.147767	0.960871
O	26.346728	6.181822	3.273454
O	23.899334	6.179163	9.866040
O	17.124059	2.163750	8.981754
O	24.249417	4.573305	2.457863
O	24.860954	6.836548	1.027145
O	19.083766	1.650943	5.559696
O	20.248206	2.177587	-0.739539
O	19.870596	-1.670208	3.156088
O	19.080359	-1.666199	5.559245
W	20.233781	-1.925836	1.017893
P	18.758042	-2.138895	4.124371
W	18.117215	-1.919532	7.532638
O	18.119335	-1.603347	0.949754
O	21.921486	-2.276498	1.432775
O	19.576709	-3.793753	1.398118
O	20.244982	-2.192013	-0.740599
O	17.347999	-1.614633	3.654189
O	18.732535	-3.733873	4.119303
O	17.790846	-3.767772	6.844510
O	16.365686	-1.578671	6.350839
O	19.738727	-2.255631	8.162530
O	17.116580	-2.173922	8.980776
W	16.408680	-1.891281	1.564751
W	18.377928	-4.994996	2.233209
W	15.380299	-1.908413	4.838463
W	17.373295	-5.026133	5.493481
O	15.004066	-2.173325	2.891783
O	16.956409	-3.796706	1.867746
O	15.494190	-2.258084	0.095562
O	19.983209	-5.983815	2.922206
O	24.225430	-4.586742	2.441087
O	17.354052	-5.812461	3.681703
O	18.031965	-6.159090	0.958401
O	16.003686	-3.752101	4.875508
O	13.754506	-2.241253	5.460427
O	18.937835	-6.010424	5.907250
O	16.211018	-6.092627	6.276313
O	21.797447	-4.559769	9.106125
W	20.945431	-7.583409	3.187079
W	24.510043	-6.321378	2.682166
W	19.865297	-7.712869	6.426079
W	22.120533	-6.301623	9.097045
O	19.672268	-8.216182	4.518700
O	21.620593	-6.760887	5.250401
O	20.350956	-8.452811	1.777821
O	22.093650	-9.153128	3.753721
O	22.556320	-6.814605	2.568131
O	24.599500	-8.348984	3.344689
O	24.003994	-5.988507	4.792890
O	26.333189	-6.183237	3.262817
O	24.838907	-6.853143	1.017034
O	21.035585	-9.135281	6.725446
O	20.564704	-6.781388	7.915883
O	18.406402	-8.462998	7.071034
O	22.637708	-8.317370	8.651695
O	23.114033	-5.983072	7.161297
O	21.281205	-6.822209	10.576595
O	23.887776	-6.177163	9.855336
P	23.116086	-6.737855	5.812681
W	23.814525	-9.743566	4.249076
W	28.102917	-6.308101	4.019026
W	22.841086	-9.763426	7.532135
W	25.709629	-6.305567	10.435040
O	23.597529	-8.230169	5.991535
O	25.616815	-10.102427	5.109585
O	23.951931	-11.109300	3.128064
O	23.073894	-10.698659	5.811310
O	27.111784	-5.980130	5.956371
O	26.215367	-5.980997	8.322065
O	27.584436	-8.322966	4.473272
O	29.659053	-6.782990	5.203491
O	28.432043	-4.567427	4.001717
O	28.939212	-6.838342	2.541787
O	22.054489	-11.077191	8.424436
O	24.608220	-10.094958	8.022917
O	27.665634	-6.791438	10.551903
O	25.622406	-8.333078	9.778513
O	25.985615	-4.567800	10.667146
O	25.374744	-6.828726	12.101852
W	27.384544	-9.764157	5.598457
P	27.107424	-6.731124	7.307077
W	30.358093	-7.705782	6.700795
W	26.410670	-9.731048	8.881285
W	29.277135	-7.565997	9.938414
O	26.628605	-8.225050	7.132149
O	28.174655	-11.079718	4.712097
O	29.188912	-9.129388	6.402979
O	27.151146	-10.692479	7.323332
O	28.601656	-6.751321	7.873254
O	30.549128	-8.205932	8.609482
O	31.278297	-6.000465	7.224931
O	31.819738	-8.454229	6.060922
O	30.479657	-2.234712	4.969424
O	28.128159	-9.137610	9.377612
O	26.272301	-11.092837	10.007216
O	29.868197	-8.432322	11.351016
O	30.242016	-5.968239	10.200579
O	28.311618	-2.258742	11.701707
W	32.845918	-5.015706	7.630285
W	32.104340	-1.906632	5.595820
W	31.848833	-4.982434	10.892948
W	30.000971	-1.911163	12.113204
O	32.870541	-5.800286	9.442283
O	34.219192	-3.743298	8.243964
O	32.427640	-3.756345	6.279954
O	31.493236	-3.720263	9.007871
O	34.003903	-6.083931	6.844099
O	31.996231	0.007567	5.474508
O	33.858655	-1.567458	6.773399
O	33.100305	-2.162889	4.144924
O	31.147050	-1.650805	7.570802
O	33.272768	-3.787688	11.257145
O	30.652578	-3.780750	11.729816
O	32.194249	-6.148643	12.165933
O	32.116301	-1.593974	12.178480
O	29.836847	0.006801	12.165512
O	30.360719	-1.655466	9.975379
O	29.993337	-2.179149	13.871468
W	34.847103	-1.901401	8.283247
P	31.470747	-2.125245	9.004675
W	32.110317	1.920299	5.597184
W	33.825254	-1.883091	11.559399
W	30.004052	1.925134	12.114751
O	35.110140	0.003060	8.582119
O	35.226191	-2.169641	10.228962
O	32.882604	-1.604377	9.473067
O	36.470975	-2.235827	7.657263
O	32.437648	3.768371	6.285325
O	33.863907	1.578972	6.775808
O	30.487488	2.255856	4.970365
O	33.108429	2.175657	4.147458
O	31.150347	1.666382	7.571870
O	30.363880	1.670002	9.976207
O	34.205019	0.003016	11.525212
O	34.742802	-2.252795	13.026095
O	32.118677	1.602507	12.179146
O	28.315499	2.275378	11.703011
O	30.660013	3.793481	11.734288
O	29.996096	2.190911	13.873274
O	28.177635	11.081163	4.711807
W	27.390697	9.766124	5.601947
O	28.137194	9.151010	9.379489
O	26.634865	8.230473	7.140086
O	27.594685	8.321534	4.480551
O	29.196687	9.137837	6.408403
O	27.157011	10.698904	7.324008
O	34.019113	6.092979	6.851404
O	31.826108	8.465858	6.062893
W	26.416873	9.741166	8.884872
W	29.287049	7.581195	9.945257
P	27.116911	6.738106	7.317331
W	28.113739	6.306738	4.032497
W	30.366777	7.715228	6.706326
W	32.857576	5.026712	7.635687
O	25.632228	8.344622	9.786852
O	26.277775	11.105355	10.007624
O	30.559520	8.216431	8.614402
O	28.611888	6.761069	7.880467
O	29.879059	8.450884	11.355364
O	27.676156	6.810076	10.561480
O	30.251330	5.983274	10.210242
O	27.120136	5.984953	5.967808
O	26.228344	5.987295	8.335285
O	29.668630	6.785501	5.215109
O	28.438567	4.565234	4.020983
O	28.953320	6.830465	2.554216
O	31.293343	6.011728	7.224055
O	32.879394	5.812469	9.447601
O	34.228251	3.752293	8.251192
O	31.500442	3.733751	9.011559
W	25.722185	6.316480	10.446534
O	26.007031	4.581524	10.684963
O	25.389989	6.844986	12.112048
W	31.857989	4.994262	10.897558
O	33.279649	3.795912	11.259932
O	32.206221	6.158362	12.171784
P	31.474995	2.138831	9.006262
W	33.828546	1.889877	11.561916
O	32.885719	1.614465	9.473978
O	35.230830	2.173491	10.232859
O	34.744980	2.257177	13.029821
W	34.851627	1.908872	8.286553
O	36.476409	2.241686	7.661875

Title:	/Tungsten-48_Frameworks P8W48-PBE-OPT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304652
Program:	AMS 2021.103
Author:	Malcolm, Daniel
Formula:	O184P8W48
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:	6997.395720
COSMO surface volume:	21027.660566

Type	Value	Units
Electrostatic Energy	-66.080756	eV
Kinetic Energy	68.763195	eV
Coulomb (Steric+OrbInt) Energy	32.044863	eV
XC Energy	-72.705716	eV
Solvation	-40.729083	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-78.707498	eV


Sum-of-Fragments:	0.00000000297475
Orthogonalized Fragments:	0.00802931480316
SCF:	0.00607589407657

Factor
Cpu	92345.186934
System	5707.778004
Elapsed	113751.299775

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:	-40
Multiplicity:	1