/U_Nb/1_U 1

ATOM INFO

Atomic coordinates [Å]

212
/U_Nb/1_U 1_U
U	-6.300788	-0.102355	0.027066
U	3.390486	5.401616	-0.137745
U	3.270182	-5.372190	0.171078
Nb	-1.349516	3.119820	-4.334890
Nb	-1.753588	-2.455548	-4.166501
Nb	2.089012	-3.252200	3.420525
Nb	3.191214	0.182058	4.547633
U	-1.922672	2.729697	4.222336
Nb	-3.856254	-0.542177	3.176665
Nb	-4.603024	2.316532	-5.849068
Nb	-6.950854	0.850434	-3.783080
Nb	-5.023223	1.042013	5.815471
Nb	-3.774669	0.531068	-3.097514
Nb	-7.066503	-0.962228	3.785629
Nb	2.248390	3.236471	-3.378483
Nb	4.096270	5.850541	-4.123964
Nb	-4.756236	-2.416304	5.873110
Nb	1.808893	3.386626	3.103396
Nb	4.008726	3.075417	-6.210403
Nb	3.251947	-0.190776	-4.611149
Nb	3.944549	-5.850969	4.113382
Nb	1.776729	-3.306914	-3.130504
Nb	-4.845019	-1.133528	-5.739419
Nb	-7.914852	2.529647	-6.504164
Nb	1.252140	5.121737	-5.955013
Nb	0.649324	5.109248	5.739435
Nb	3.736776	3.577419	5.868758
Nb	3.987946	-3.040071	6.177841
Nb	-8.061879	-2.667128	6.493870
Nb	1.210920	-5.063790	6.103514
Nb	3.252142	6.263546	3.755375
Nb	3.209583	7.785765	-6.697793
Nb	-6.088876	-0.730943	8.473595
Nb	5.938589	5.755724	-6.928490
Nb	-8.352726	0.722843	6.398133
Nb	-5.893130	0.593278	-8.441074
Nb	3.150673	-7.750992	6.763762
Nb	3.133778	5.094228	-8.765155
Nb	3.138516	-6.204590	-3.823331
Nb	3.605489	-3.541561	-5.956020
Nb	-8.167015	-0.866827	-6.387512
Nb	3.229731	-5.024184	8.796639
Nb	2.644577	5.503389	8.415604
Nb	5.908420	-5.753645	6.823750
Nb	5.181783	6.609603	6.452410
Nb	2.117057	8.114681	6.301531
Nb	4.967092	-6.590476	-6.580811
Nb	0.489459	-4.990102	-5.720623
Nb	1.877584	-8.033263	-6.319170
Nb	2.388231	-5.441042	-8.466813
O	-5.184253	1.993433	-3.832182
O	-3.335597	-3.578642	5.518839
O	5.178709	7.618174	-7.004402
H	-3.178764	4.439824	-3.039838
O	2.923929	-6.994239	8.602039
O	-9.247890	-1.066931	6.610590
O	-5.733573	-0.666047	10.242659
O	4.041351	-3.742285	4.171846
O	2.720999	3.673151	-1.635070
H	-2.345122	-4.850000	-3.556450
O	4.276290	-6.111972	-8.393044
O	3.614837	7.646015	-4.678428
O	3.683831	4.218796	3.876118
O	3.600555	-4.158126	-3.937724
O	-4.879645	0.751274	7.728818
O	2.007852	-3.199059	5.704539
O	2.155839	-3.792797	-1.388610
O	-5.414584	-0.616320	-3.786384
O	0.310810	3.129473	-3.245188
O	5.202402	-5.351294	8.653085
O	2.671818	1.365349	-3.457492
O	4.212758	-1.798326	-5.700752
O	0.619847	-4.796399	-7.655448
O	3.855979	-8.256498	-6.610750
O	-9.189090	-4.051677	6.769126
O	2.630445	-1.549403	-3.302487
O	-4.484716	-0.674719	1.425742
O	-3.862375	2.475833	5.498105
O	2.867272	7.066411	-8.529618
O	4.159949	3.725586	-4.207218
O	1.913495	-5.257788	4.113217
O	-4.630523	-2.006153	7.770647
O	5.135424	-7.603299	6.963711
O	-9.085731	0.915083	-6.615751
O	2.293913	-7.890854	-4.317597
O	0.223410	-6.931812	-5.847686
O	1.228027	-5.259625	-3.744442
O	-3.208047	3.478380	-5.514546
O	-7.284908	-1.040337	1.962389
O	-6.140293	3.491105	-6.106916
O	2.068858	5.286623	-4.023568
O	-8.361623	0.374496	4.384095
O	-5.322850	-2.083645	3.887829
O	1.986467	0.282768	5.844000
O	2.895943	5.814237	6.003498
O	3.503627	3.195187	-8.091695
O	-0.563760	-4.718118	5.715594
O	6.639938	-7.183530	-6.925942
O	4.108799	8.294150	6.541816
O	6.879091	7.155909	6.748487
O	-6.265437	-3.610113	6.119975
O	-4.686242	-0.863928	-7.671721
O	-7.187665	0.946554	-1.963640
O	-8.120859	-2.453066	4.446058
O	1.354902	-4.749895	8.022680
O	2.003489	7.385785	8.163309
O	5.800568	-3.754315	6.425657
O	-4.405519	0.548112	-1.363158
O	2.484400	7.975257	4.290342
O	-9.051836	3.904412	-6.808661
O	-9.707299	1.900433	6.609280
O	3.337615	-6.351264	-2.002835
O	-8.225296	-0.503238	-4.368028
O	2.043286	3.248605	-5.642937
O	2.901371	9.556338	-6.897996
O	-7.198678	2.122413	-8.322531
O	4.370803	5.944501	-2.310007
O	-6.205220	-1.793855	-0.713785
O	4.811831	-4.383556	-0.123604
O	-6.756180	1.932608	5.994613
O	-1.078416	1.624255	5.403293
O	-6.353631	1.587972	0.768682
O	1.291456	-7.004169	6.316563
O	5.238426	-4.580285	-6.246399
O	3.285055	3.672575	7.765075
O	-3.701941	0.511223	-5.378113
O	-6.492533	-0.839421	6.062718
O	4.272252	1.824324	5.603248
O	2.735973	-5.745601	-6.047626
H	5.552198	0.845215	-4.019412
O	-1.109032	4.542190	5.411399
O	1.296057	4.844780	-7.885614
O	3.540216	-5.367490	6.368000
O	2.832541	-9.514010	7.000196
O	-2.583057	-1.031148	-3.081079
O	-5.547104	0.536652	3.838710
O	-3.844003	-0.579477	5.435881
O	-2.530104	-1.975435	3.247104
O	0.821974	4.905564	7.652555
O	4.532641	6.135630	8.291028
O	3.448120	-7.626290	4.726862
H	-8.733206	0.216629	-1.025312
O	3.596206	-3.130168	8.081254
O	1.733723	-7.308994	-8.182526
O	-1.181574	-4.337636	-5.288832
O	3.574288	5.404254	-6.348974
O	1.723185	3.420978	5.386493
O	-2.406333	1.903413	-3.135958
O	4.109260	-6.003912	2.285400
O	2.522292	1.585381	3.280815
O	-6.351887	0.724602	-6.032339
O	5.115568	5.394088	-8.720274
O	-2.711481	0.954307	3.078109
O	-7.620353	0.530476	8.257962
O	2.252072	3.876710	1.363904
O	1.227364	-9.712063	-6.479488
O	-4.468392	1.902619	-7.750739
O	2.587532	-1.362661	3.455740
O	0.178624	-3.093234	3.389027
O	-8.003071	2.337037	-4.450879
O	-0.048057	2.963620	2.979054
O	-0.913394	1.999291	-5.631695
O	1.329895	5.384983	3.740773
O	-7.426169	-0.678436	-8.239352
O	1.361236	7.062307	-6.150372
O	2.979846	-4.739166	10.561373
O	-2.043374	-4.931786	3.351187
O	2.122427	-5.172620	-10.232843
O	-9.511030	-2.057868	-6.606656
O	-1.065093	-1.618110	-5.562418
O	5.029729	6.710077	4.418658
O	5.890579	5.937345	-4.880575
O	4.309825	1.275276	-5.912597
O	2.784405	4.839349	-10.518603
O	1.983437	-0.128020	-5.843316
O	7.673918	-6.017835	7.110872
O	1.795027	6.260522	-0.514835
O	2.421445	5.230057	10.187658
O	3.117123	-3.623861	-7.839086
O	5.766667	-5.967581	4.777903
O	5.390509	4.582841	6.129060
O	4.960364	4.483028	0.229087
O	1.510043	9.808648	6.479236
O	0.427608	7.053626	5.868608
O	-1.031313	-1.995746	5.770697
O	4.879382	-6.694873	-4.526510
O	5.812944	3.758683	-6.559674
O	-2.732372	-4.061470	-3.127436
O	1.694228	-6.297675	0.450147
O	7.688155	6.000989	-7.310779
O	3.424107	6.456170	1.934611
H	-1.177055	-5.331270	3.142423
O	2.486026	-3.698054	1.659679
O	4.283541	-1.247828	5.805970
O	1.639865	-3.325331	-5.424926
O	5.116956	0.245251	3.531077
O	-7.364517	-2.273469	8.325815
O	-0.510651	4.792120	-5.449561
O	-3.655074	-2.486147	-5.325154
O	-2.825556	3.907470	3.093290
O	-0.071952	-2.722452	-3.071481
O	-6.570728	-2.055908	-5.949626
O	-5.527283	0.516993	-10.209085
Nb	-1.505680	-3.130788	4.493418
O	4.525107	7.458515	-0.222954
H	4.770496	7.431654	-1.171678
O	4.506462	-7.360558	0.069758
H	4.407157	-7.552591	-0.885510
O	-8.643361	-0.190912	-0.138953
H	5.419514	1.161518	3.681448
O	-2.280174	4.771263	-3.230481
O	5.225344	-0.021427	-3.709627

Title:	/U_Nb/1_U 1_U
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/20543
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H8Nb47O153U4
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	-1231.8136	eV
Kinetic Energy	1874.5362	eV
Coulomb (Steric+OrbInt) Energy	45.9671	eV
XC Energy	-1570.1286	eV
Solvation	-1051.9264	eV
Total Bonding Energy	-1933.3654	eV


Sum-of-Fragments:	0.00000000353970
Orthogonalized Fragments:	0.00771567352829
SCF:	0.00228736277070

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