/U_Nb/3_U/1iso 1iso

ATOM INFO

Atomic coordinates [Å]

210
/U_Nb/3_U/1iso 1iso
U	-6.471300	-0.007775	0.058210
U	3.354744	5.454277	-0.033011
U	3.303625	-5.469227	-0.007959
Nb	-1.457671	2.681891	-4.271240
Nb	-1.531530	-2.720919	-4.331586
Nb	2.011237	-3.400282	3.275346
U	3.616421	0.004130	4.592162
U	-1.756021	3.043879	4.404734
Nb	-3.990793	0.014571	3.263064
Nb	-4.680892	1.716238	-5.866206
Nb	-6.987431	-0.005853	-3.948077
Nb	-5.020030	1.755295	5.952939
Nb	-3.821893	-0.014245	-3.142645
Nb	-7.224563	0.018064	3.962175
Nb	2.118340	3.245164	-3.294178
Nb	3.570703	6.099421	-3.989280
Nb	-5.024821	-1.718256	5.958123
Nb	2.036412	3.423891	3.290342
Nb	3.926512	3.375830	-6.120319
Nb	3.442380	-0.023865	-4.685105
Nb	3.549109	-6.248410	3.922483
Nb	2.070280	-3.274726	-3.326571
Nb	-4.714400	-1.763007	-5.854445
Nb	-8.012907	1.706183	-6.612272
Nb	0.888670	4.987713	-5.867637
Nb	0.977677	5.194058	5.969159
Nb	4.000206	3.550538	6.062538
Nb	3.994676	-3.551688	6.033439
Nb	-8.363125	-1.679900	6.611476
Nb	0.965545	-5.180908	5.948857
Nb	3.575776	6.262278	3.962182
Nb	2.370017	7.958639	-6.490010
Nb	-6.190079	0.025507	8.593222
Nb	5.393145	6.389590	-6.767636
Nb	-8.359245	1.728430	6.606283
Nb	-5.791479	-0.021614	-8.525895
Nb	2.516032	-8.146160	6.485535
Nb	2.761943	5.331777	-8.631309
Nb	3.592861	-6.090059	-4.016234
Nb	3.941666	-3.374078	-6.135274
Nb	-8.039278	-1.705073	-6.609361
Nb	2.999459	-5.522168	8.598052
Nb	3.002927	5.517340	8.630386
Nb	5.537341	-6.544414	6.580221
Nb	5.551138	6.536404	6.628763
Nb	2.536498	8.151912	6.527985
Nb	5.447453	-6.370343	-6.759511
Nb	0.908079	-4.999425	-5.925444
Nb	2.428316	-7.963933	-6.526284
Nb	2.833399	-5.334697	-8.658066
O	-5.320079	1.301704	-3.893472
O	-3.736650	-3.042964	5.662763
O	4.353193	8.099214	-6.798899
H	-3.364590	3.852848	-2.909868
O	2.417485	-7.417785	8.352656
O	-9.399017	0.026929	6.794843
O	-5.805688	0.028030	10.359227
O	3.925004	-4.184782	4.038943
O	2.526666	3.716917	-1.548512
H	-1.613279	-5.134924	-3.328307
O	4.748605	-5.913160	-8.576621
O	2.804915	7.818135	-4.482075
O	3.943872	4.196203	4.070956
O	3.946030	-4.012157	-4.125132
O	-4.856081	1.402038	7.857204
O	1.970120	-3.431217	5.586641
O	2.471213	-3.737512	-1.580437
O	-5.346422	-1.336310	-3.891077
O	0.206395	2.829036	-3.190955
O	4.906065	-6.086676	8.430189
O	2.793600	1.439882	-3.456493
O	4.443893	-1.607847	-5.857789
O	1.023790	-4.792486	-7.855681
O	4.423964	-8.084538	-6.804924
O	-9.602252	-2.967915	6.880461
O	2.826327	-1.458720	-3.473803
O	-4.685833	0.008484	1.537215
O	-3.725532	3.071109	5.645446
O	2.177848	7.229386	-8.345716
O	3.949381	4.012400	-4.105817
O	1.613129	-5.431547	3.959779
O	-4.861415	-1.357723	7.861501
O	4.517956	-8.258013	6.689317
O	-9.062054	0.006336	-6.809889
O	2.841265	-7.814684	-4.519320
O	0.726721	-6.953250	-6.057547
O	1.640447	-5.245119	-3.946273
O	-3.365079	2.943199	-5.453142
O	-7.504418	0.013745	2.150269
O	-6.310068	2.764822	-6.147442
O	1.642839	5.237432	-3.900659
O	-8.413578	1.440954	4.585781
O	-5.600690	-1.304766	3.995207
O	2.195391	-0.001297	5.752675
O	3.242492	5.808218	6.213592
O	3.412760	3.493629	-8.000923
O	-0.820966	-4.695050	5.681891
O	7.151423	-6.871768	-7.096178
O	4.536440	8.254897	6.740560
O	7.269085	7.022907	6.908292
O	-6.656808	-2.754811	6.203966
O	-4.506183	-1.423163	-7.761924
O	-7.303285	-0.003477	-2.144394
O	-8.419395	-1.397143	4.591476
O	1.161698	-4.964412	7.865033
O	2.426401	7.416289	8.391746
O	5.676571	-4.508387	6.255863
O	-4.506244	-0.028018	-1.436008
O	2.870954	7.999826	4.513388
O	-9.230640	3.007024	-6.917422
O	-9.593068	3.022622	6.868889
O	3.824171	-6.207141	-2.201374
O	-8.160178	-1.424306	-4.581118
O	1.943751	3.264216	-5.571598
O	1.790807	9.663245	-6.652098
O	-7.214840	1.390159	-8.416965
O	3.848881	6.214589	-2.178220
O	-6.439554	-1.865478	0.059290
O	4.910228	-4.541309	0.063397
O	-6.648289	2.798194	6.194024
O	-1.087120	1.809479	5.583011
O	-6.467220	1.846664	0.035911
O	0.795530	-7.130777	6.092189
O	5.614659	-4.340963	-6.420643
O	3.583955	3.659839	7.958152
O	-3.701427	-0.032506	-5.419070
O	-6.630357	0.021896	6.200830
O	4.527149	1.765710	5.838829
O	3.170227	-5.638677	-6.239817
H	5.755401	0.961191	-4.253842
O	-0.807602	4.709460	5.688049
O	0.967877	4.771155	-7.794487
O	3.226448	-5.802216	6.177771
O	1.968007	-9.856618	6.675407
O	-2.536797	-1.501238	-3.134348
O	-5.596256	1.338101	3.988543
O	-3.969407	0.016557	5.526827
O	-2.769494	-1.445268	3.196221
O	1.168369	4.968709	7.885138
O	4.913300	6.076311	8.477828
O	2.845862	-7.986703	4.471325
H	-8.928013	-0.053167	-1.052084
O	3.581153	-3.664210	7.929232
O	2.270346	-7.237545	-8.385700
O	-0.803394	-4.446217	-5.489836
O	3.117042	5.647097	-6.210524
O	1.981925	3.443012	5.609397
O	-2.503514	1.408521	-3.115575
O	3.691600	-6.395582	2.100319
O	2.729192	1.641125	3.345647
O	-6.326242	-0.019856	-6.141244
O	4.667663	5.934382	-8.574165
O	-2.759928	1.464853	3.183572
O	-7.601436	1.437189	8.437610
O	2.418108	3.936153	1.536971
O	1.869895	-9.674630	-6.696620
O	-4.481723	1.358733	-7.776295
O	2.716246	-1.624010	3.333875
O	0.145073	-3.034884	3.223116
O	-8.134990	1.432337	-4.586945
O	0.167310	3.066640	3.230777
O	-0.945295	1.597686	-5.568199
O	1.636166	5.452039	3.986427
O	-7.232142	-1.420264	-8.410925
O	0.674806	6.933762	-5.994276
O	2.806934	-5.252899	10.374107
O	-2.491513	-4.334957	3.294541
O	2.566636	-5.072692	-10.424816
O	-9.277162	-2.989653	-6.906149
O	-0.954075	-1.687299	-5.643093
O	5.380097	6.649579	4.599257
O	5.325232	6.497212	-4.719577
O	4.473590	1.629049	-5.874555
O	2.471631	5.068681	-10.393521
O	2.251680	0.059289	-5.993108
O	7.255298	-7.034331	6.851230
O	1.732709	6.343048	-0.120427
O	2.799427	5.240319	10.403915
O	3.456766	-3.484915	-8.020313
O	5.355310	-6.641985	4.551246
O	5.684983	4.504624	6.295167
O	4.947549	4.503102	0.058601
O	1.994080	9.863834	6.721605
O	0.813799	7.143119	6.122471
O	-1.092118	-1.796038	5.598179
O	5.362152	-6.478731	-4.710683
O	5.581266	4.369946	-6.431551
O	-2.267337	-4.429396	-3.163373
O	1.669052	-6.332224	-0.097514
O	7.087392	6.906180	-7.126831
O	3.716050	6.405584	2.139694
O	-2.485028	4.238394	-3.086714
O	2.383868	-3.908905	1.515784
O	4.525538	-1.766144	5.820720
O	1.950427	-3.272780	-5.615328
O	5.148498	0.004391	3.521535
O	-7.606561	-1.381462	8.442558
O	-0.814078	4.407319	-5.377932
O	-3.408016	-3.014462	-5.419932
O	-2.463367	4.359861	3.281155
O	0.193172	-2.824155	-3.263359
O	-6.350883	-2.793984	-6.130749
O	-5.371323	-0.032334	-10.282908
U	-1.769977	-3.023120	4.414565
O	4.574359	7.472175	-0.032145
H	4.604641	7.615721	0.936283
O	4.452811	-7.530323	-0.092783
H	4.536934	-7.603999	-1.065726
O	-8.844072	-0.046053	-0.077320
O	5.415221	0.135498	-3.856711

Title:	/U_Nb/3_U/1iso 1iso
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/20539
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H6Nb45O153U6
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
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

Type	Value	Units
Electrostatic Energy	-1239.5189	eV
Kinetic Energy	1891.1482	eV
Coulomb (Steric+OrbInt) Energy	28.3416	eV
XC Energy	-1565.3090	eV
Solvation	-1045.4789	eV
Total Bonding Energy	-1930.8170	eV


Sum-of-Fragments:	0.00000000405756
Orthogonalized Fragments:	0.00845321383905
SCF:	0.00243449793071

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment