/Tungsten-48_Frameworks As8W48-PBE-OPT

ATOM INFO

Atomic coordinates [Å] (optimized)

240
/Tungsten-48_Frameworks As8W48-PBE-OPT
W	22.863951	9.769349	7.528926
W	19.878996	7.694403	6.431993
W	23.806989	9.732809	4.241263
W	20.935971	7.546985	3.181687
W	18.335163	4.975715	2.217357
W	17.354015	5.016874	5.481788
W	16.326507	1.883128	1.543904
W	15.330412	1.901655	4.824014
W	22.099327	6.349152	9.192351
W	24.536242	6.344424	2.606499
W	18.023893	1.911993	7.575638
W	20.146880	1.917836	0.874106
As	23.158645	6.645956	5.839990
As	18.776670	2.072847	4.104852
O	15.004482	-0.000055	4.544073
O	18.099591	-0.001212	7.748002
O	14.919848	2.163857	2.868852
O	17.325941	5.820893	3.668774
O	23.693005	8.290187	6.020953
O	19.666109	8.195675	4.506481
O	17.219088	1.503734	3.602673
O	22.673768	8.304178	8.620359
O	16.003721	3.721465	4.828962
O	17.759047	3.738185	6.817431
O	18.757887	3.821208	4.113738
O	21.519071	6.667987	5.218750
O	18.042111	1.586317	0.954480
O	20.385447	8.464434	1.779053
O	22.008737	11.060234	8.400817
O	25.636539	10.155548	5.059005
O	24.598854	10.157853	8.066312
O	20.297378	0.001131	0.742424
O	21.074759	9.093997	6.686187
O	23.133395	5.799235	7.315281
O	16.911609	3.775113	1.899116
O	18.883804	6.019940	5.929152
O	22.100965	9.115862	3.788279
O	16.154127	6.059529	6.250540
O	15.909953	0.000496	1.501096
O	16.337252	1.553262	6.313256
O	22.567671	6.785745	2.594528
O	21.866785	2.239456	1.166828
O	24.607201	8.325030	3.370937
O	23.919987	11.085486	3.095166
O	19.519065	3.758299	1.383630
O	15.431793	2.323043	0.077574
O	19.612209	2.241870	8.290932
O	19.956682	5.984611	2.855500
O	24.119223	5.802525	4.720662
O	20.585606	6.773177	7.921729
O	13.716341	2.281715	5.463455
O	21.728128	4.621736	9.329407
O	18.434638	8.481654	7.080750
O	20.011041	1.571003	3.046040
O	23.089948	10.711206	5.805902
O	21.232212	6.999694	10.604778
O	17.970593	6.131108	0.932814
O	26.384679	6.235013	3.126200
O	23.848366	6.239695	10.003923
O	16.949567	2.209569	8.964629
O	24.299866	4.612950	2.293444
O	24.803684	6.951312	0.954440
O	19.156027	1.577050	5.686890
O	20.034817	2.245901	-0.872595
O	20.011931	-1.571197	3.045184
O	19.156766	-1.577501	5.686385
W	20.146040	-1.914876	0.872563
As	18.777262	-2.072019	4.104138
W	18.024034	-1.915021	7.574995
O	18.042285	-1.584837	0.954398
O	21.865922	-2.238419	1.164608
O	19.518838	-3.757001	1.380823
O	20.033456	-2.242118	-0.874251
O	17.219572	-1.503261	3.602059
O	18.758219	-3.820686	4.112065
O	17.759488	-3.738598	6.814839
O	16.337547	-1.553523	6.312386
O	19.612001	-2.244308	8.290780
O	16.949266	-2.212390	8.963792
W	16.326107	-1.881879	1.543116
W	18.336086	-4.974498	2.214354
W	15.331100	-1.901615	4.823203
W	17.354761	-5.017539	5.477618
O	14.920230	-2.163530	2.867488
O	16.911531	-3.775191	1.896680
O	15.432363	-2.321512	0.076181
O	19.957800	-5.983194	2.854246
O	24.301862	-4.613587	2.293762
O	17.326429	-5.820545	3.665860
O	17.973132	-6.130431	0.929844
O	16.004242	-3.721198	4.826515
O	13.716933	-2.282264	5.462072
O	18.884022	-6.019642	5.927097
O	16.154338	-6.059977	6.245988
O	21.727231	-4.621296	9.328974
W	20.935476	-7.546178	3.181260
W	24.536293	-6.345434	2.606733
W	19.879312	-7.694223	6.431606
W	22.098892	-6.348777	9.191861
O	19.666083	-8.195147	4.504971
O	21.518758	-6.667352	5.218682
O	20.385555	-8.462979	1.777995
O	22.100454	-9.116028	3.787920
O	22.568065	-6.785487	2.594978
O	24.607596	-8.326410	3.371201
O	24.119635	-5.803413	4.720775
O	26.385035	-6.237159	3.126287
O	24.803180	-6.952568	0.954756
O	21.073860	-9.093704	6.685824
O	20.584881	-6.772695	7.921042
O	18.434059	-8.480666	7.079532
O	22.673077	-8.303138	8.620314
O	23.132913	-5.798220	7.314945
O	21.231052	-6.999236	10.603962
O	23.847467	-6.239023	10.004105
As	23.158301	-6.646025	5.840184
W	23.805920	-9.733157	4.241391
W	28.133685	-6.347161	3.937361
W	22.864322	-9.769468	7.529769
W	25.696242	-6.347627	10.522823
O	23.692623	-8.290055	6.021524
O	25.635095	-10.156735	5.061151
O	23.919136	-11.086426	3.096150
O	23.088730	-10.710838	5.806942
O	27.100407	-5.796804	5.815650
O	26.113260	-5.804386	8.409565
O	27.559908	-8.302371	4.507949
O	29.648010	-6.772506	5.207967
O	28.505849	-4.619791	3.801757
O	29.001080	-6.996560	2.524651
O	22.007644	-11.059349	8.401705
O	24.598044	-10.157636	8.068013
O	27.665647	-6.786705	10.534184
O	25.626537	-8.327392	9.757257
O	25.931159	-4.616142	10.837115
O	25.430139	-6.955907	12.174580
W	27.369394	-9.768327	5.598580
As	27.074978	-6.645793	7.289639
W	30.354263	-7.694093	6.697054
W	26.428561	-9.733987	8.886557
W	29.298286	-7.545723	9.947381
O	26.541293	-8.290253	7.107239
O	28.225258	-11.058259	4.725808
O	29.159496	-9.093822	6.442340
O	27.144419	-10.711430	7.320852
O	28.714582	-6.667870	7.910837
O	30.567831	-8.195086	8.622536
O	31.349829	-6.018762	7.200726
O	31.799386	-8.479955	6.048185
O	30.621100	-2.242138	4.840901
O	28.133368	-9.116561	9.339484
O	26.315290	-11.088186	10.030941
O	29.847897	-8.464506	11.349576
O	30.276580	-5.983957	10.274429
O	28.366274	-2.240194	11.964878
W	32.879372	-5.017641	7.649764
W	32.209781	-1.912611	5.555447
W	31.898698	-4.974089	10.914541
W	30.085833	-1.916840	12.257531
O	32.907539	-5.820295	9.462467
O	34.230231	-3.721170	8.302464
O	32.475082	-3.738134	6.314015
O	31.476080	-3.820380	9.018424
O	34.079755	-6.059961	6.881494
O	32.133732	0.000854	5.382869
O	33.896197	-1.552809	6.817847
O	33.283276	-2.210344	4.165912
O	31.077119	-1.576666	7.444530
O	33.321332	-3.773936	11.232227
O	30.714013	-3.758189	11.748591
O	32.263003	-6.130736	12.198112
O	32.190312	-1.585345	12.176300
O	29.933902	-0.000435	12.388305
O	30.221436	-1.571501	10.085278
O	30.198273	-2.244483	14.004269
W	34.902629	-1.902175	8.307113
As	31.456398	-2.072002	9.026556
W	32.211686	1.914288	5.554557
W	33.906351	-1.880469	11.587120
W	30.083880	1.916085	12.255675
O	35.228901	0.000416	8.587432
O	35.312924	-2.163151	10.262585
O	33.014097	-1.502616	9.528700
O	36.517085	-2.281106	7.668074
O	32.475295	3.738613	6.314183
O	33.896918	1.554189	6.818744
O	30.624604	2.244737	4.836708
O	33.288272	2.210011	4.166984
O	31.076738	1.577898	7.442543
O	30.220901	1.569857	10.083221
O	34.322712	0.000943	11.630329
O	34.800457	-2.321799	13.053434
O	32.188794	1.584897	12.176994
O	28.364089	2.237211	11.961239
O	30.711468	3.757386	11.747550
O	30.194051	2.244648	14.002370
O	28.227114	11.055575	4.723677
W	27.370828	9.766497	5.597234
O	28.133813	9.117064	9.338309
O	26.541063	8.289631	7.106540
O	27.559978	8.299604	4.507400
O	29.159572	9.091184	6.441045
O	27.145672	10.710485	7.318907
O	34.079568	6.060778	6.883151
O	31.799127	8.477871	6.047222
W	26.427752	9.734665	8.884807
W	29.297270	7.548250	9.946768
As	27.074550	6.645360	7.289483
W	28.133676	6.344249	3.938022
W	30.354675	7.691413	6.696809
W	32.880401	5.016868	7.651304
O	25.626940	8.328453	9.756828
O	26.315965	11.089353	10.028619
O	30.567919	8.194557	8.622037
O	28.714183	6.667108	7.910720
O	29.848320	8.465326	11.349400
O	27.665244	6.788400	10.534837
O	30.274765	5.984364	10.274791
O	27.099444	5.795815	5.815803
O	26.113512	5.804057	8.410118
O	29.647640	6.769080	5.207959
O	28.503783	4.616260	3.802788
O	29.001306	6.992466	2.524833
O	31.349133	6.017430	7.201142
O	32.906184	5.820775	9.463693
O	34.229046	3.721921	8.304091
O	31.474236	3.820840	9.017862
W	25.696620	6.348157	10.523215
O	25.931791	4.616850	10.838568
O	25.429766	6.957312	12.174557
W	31.894946	4.975436	10.914399
O	33.318671	3.774669	11.233043
O	32.259267	6.130367	12.199470
As	31.455520	2.072425	9.025064
W	33.904373	1.883477	11.587706
O	33.012931	1.503459	9.528264
O	35.312114	2.164244	10.264086
O	34.798080	2.323206	13.054683
W	34.902999	1.901147	8.308476
O	36.517077	2.282767	7.670002

Title:	/Tungsten-48_Frameworks As8W48-PBE-OPT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304650
Program:	AMS 2021.106
Author:	Malcolm, Daniel
Formula:	As8O184W48
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:	6589.373381
COSMO surface volume:	22100.902869

Type	Value	Units
Electrostatic Energy	-64.195731	eV
Kinetic Energy	70.005401	eV
Coulomb (Steric+OrbInt) Energy	28.462102	eV
XC Energy	-71.334101	eV
Solvation	-40.304823	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-77.367152	eV


Sum-of-Fragments:	0.00000000243777
Orthogonalized Fragments:	0.00733660142187
SCF:	0.00486488618375

Factor
Cpu	81122.488401
System	6877.046790
Elapsed	109707.721952

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