/U_Nb/4_U/2iso 2iso

ATOM INFO

Atomic coordinates [Å]

209
/U_Nb/4_U/2iso 2iso
U	-6.338095	-0.246452	0.096379
U	3.370423	5.637768	-0.121483
U	3.170635	-5.581621	0.060045
U	-1.435141	3.338408	-4.313027
Nb	-1.761288	-2.550530	-4.202903
Nb	2.129638	-3.367089	3.328507
U	3.415824	0.217248	4.440910
U	-1.960926	2.785716	4.147014
Nb	-3.836461	-0.547184	3.213594
Nb	-4.763328	2.223539	-5.774148
Nb	-7.019656	0.619110	-3.749288
Nb	-4.997548	1.111137	5.837436
Nb	-3.808209	0.401310	-3.065759
Nb	-7.037142	-0.954492	3.901710
Nb	2.371014	3.398682	-3.354661
Nb	4.219479	6.027580	-4.103177
Nb	-4.645899	-2.333651	5.971546
Nb	1.771023	3.526048	3.030927
Nb	4.219889	3.240626	-6.182335
U	3.581603	-0.184858	-4.531050
Nb	3.934243	-6.009629	4.061039
Nb	1.764272	-3.418389	-3.139962
Nb	-4.867827	-1.229273	-5.760659
Nb	-8.093689	2.327715	-6.418321
Nb	1.445976	5.261989	-6.032938
Nb	0.542172	5.195396	5.710480
Nb	3.645633	3.752952	5.859491
Nb	3.957529	-3.207762	6.154710
Nb	-7.931746	-2.625716	6.669992
Nb	1.180239	-5.213647	5.982883
Nb	3.108102	6.447382	3.768218
Nb	3.386213	7.948980	-6.730210
Nb	-5.944912	-0.619166	8.572788
Nb	6.138450	5.944158	-6.857990
Nb	-8.285430	0.749061	6.523630
Nb	-6.002216	0.527103	-8.402318
Nb	3.084104	-7.920629	6.685168
Nb	3.412729	5.240598	-8.775787
Nb	3.025471	-6.374959	-3.851473
Nb	3.617128	-3.714341	-5.957291
Nb	-8.209055	-1.079870	-6.376998
Nb	3.127192	-5.212661	8.735271
Nb	2.487025	5.610726	8.424317
Nb	5.851334	-5.931393	6.811640
Nb	5.013192	6.799816	6.495099
Nb	1.919183	8.238906	6.346048
Nb	4.913470	-6.789436	-6.576327
Nb	0.470508	-5.068427	-5.777530
Nb	1.779504	-8.146672	-6.406438
Nb	2.402756	-5.550445	-8.504860
O	-5.302091	1.839357	-3.772786
O	-3.241544	-3.489804	5.654732
O	5.360487	7.794598	-6.993440
O	5.141613	-0.255988	-3.501092
O	2.811161	-7.171467	8.527090
O	-9.151731	-1.043026	6.786648
O	-5.555496	-0.499291	10.333566
O	4.047141	-3.889773	4.128898
O	2.861012	3.924645	-1.631806
H	-2.351719	-4.965244	-3.629111
O	4.272196	-6.265977	-8.397191
O	3.732474	7.815943	-4.717647
O	3.604113	4.417897	3.866146
O	3.559890	-4.346076	-3.932511
O	-4.792874	0.873401	7.753775
O	1.993073	-3.338947	5.615238
O	2.073084	-4.010410	-1.402293
O	-5.449388	-0.780350	-3.802256
O	0.482651	3.243279	-3.191870
O	5.099627	-5.532633	8.631036
O	2.865623	1.557902	-3.328175
O	4.343379	-1.997342	-5.741644
O	0.654637	-4.847620	-7.710529
O	3.753436	-8.421483	-6.661235
O	-9.030613	-4.022549	7.003708
O	2.611901	-1.715326	-3.174403
O	-4.510000	-0.726701	1.481798
O	-3.873112	2.560715	5.455442
O	3.102085	7.201178	-8.572389
O	4.334178	3.929875	-4.192618
O	1.926032	-5.422970	4.039733
O	-4.492661	-1.875179	7.869283
O	5.060974	-7.775868	6.938736
O	-9.193009	0.674252	-6.569623
O	2.157440	-8.036640	-4.400711
O	0.148939	-6.995698	-5.964039
O	1.159283	-5.399932	-3.823028
O	-3.412122	3.493689	-5.499539
O	-7.301109	-1.087010	2.085603
O	-6.338669	3.341416	-5.998440
O	2.202796	5.457390	-4.081238
O	-8.344650	0.362195	4.505539
O	-5.270760	-2.062008	3.996338
O	1.953495	0.258121	5.538202
O	2.761178	5.940001	6.021110
O	3.771280	3.337035	-8.066671
O	-0.587316	-4.840604	5.547860
O	6.576969	-7.424248	-6.892424
O	3.898208	8.458001	6.611655
O	6.692558	7.384866	6.815750
O	-6.140312	-3.544248	6.291916
O	-4.728727	-0.901530	-7.682320
O	-7.262441	0.684420	-1.931554
O	-8.046879	-2.454240	4.625245
O	1.279345	-4.904321	7.908886
O	1.805185	7.471691	8.198669
O	5.758314	-3.928952	6.425562
O	-4.474038	0.378063	-1.338530
O	2.299834	8.132765	4.343277
O	-9.280223	3.668391	-6.678818
O	-9.658857	1.907727	6.739449
O	3.193043	-6.602368	-2.032061
O	-8.262128	-0.759014	-4.359993
O	2.240015	3.382064	-5.646848
O	3.062010	9.712719	-6.956610
O	-7.355407	2.009282	-8.245779
O	4.454352	6.194092	-2.292770
O	-6.246174	-1.967520	-0.579529
O	4.761290	-4.691436	-0.292790
O	-6.732100	1.988676	6.033868
O	-1.096032	1.692151	5.329652
O	-6.391421	1.484529	0.750414
O	1.238569	-7.151881	6.204908
O	5.227833	-4.794734	-6.215531
O	3.186206	3.796796	7.742690
O	-3.767970	0.453741	-5.354775
O	-6.420902	-0.769819	6.169929
O	4.295117	2.008447	5.627082
O	2.697253	-5.874774	-6.089746
H	-3.386972	-4.578710	3.509415
O	-1.201178	4.603719	5.360728
O	1.546908	4.952562	-7.948828
O	3.492238	-5.519174	6.319485
O	2.749998	-9.681070	6.909466
O	-2.612589	-1.154332	-3.091713
O	-5.547363	0.548783	3.887490
O	-3.781926	-0.496983	5.468452
O	-2.456059	-1.903480	3.277883
O	0.703133	4.958388	7.625735
O	4.363737	6.276841	8.324770
O	3.432364	-7.790198	4.666283
H	-8.786144	0.018084	-0.935381
O	3.519355	-3.303126	8.033843
O	1.689998	-7.396485	-8.265167
O	-1.196155	-4.375574	-5.392009
O	3.764101	5.552206	-6.372706
O	1.660219	3.521460	5.337258
O	-2.509484	1.796309	-3.029238
O	4.156581	-6.156868	2.246453
O	2.558731	1.785546	3.078755
O	-6.431765	0.585262	-5.999448
O	5.382981	5.547463	-8.680979
O	-2.758220	1.001267	3.041140
O	-7.506111	0.623430	8.362252
O	2.184596	4.129799	1.317609
O	1.080566	-9.801945	-6.600683
O	-4.616692	1.864171	-7.677833
O	2.578516	-1.524211	3.276200
O	0.183136	-3.242968	3.281471
O	-8.139425	2.080028	-4.380115
O	-0.079330	3.067427	2.921524
O	-0.867724	2.069085	-5.503198
O	1.224778	5.532369	3.741079
O	-7.479398	-0.803975	-8.225788
O	1.531100	7.197083	-6.246675
O	2.834390	-4.928004	10.494009
O	-2.440481	-4.772757	3.366007
O	2.183274	-5.245182	-10.272156
O	-9.504284	-2.315673	-6.624952
O	-1.045337	-1.639551	-5.545805
O	4.867574	6.934492	4.468370
O	6.032360	6.151127	-4.827885
O	4.566672	1.421883	-5.900089
O	3.114275	4.953209	-10.534486
O	2.115089	-0.113695	-5.625034
O	7.606783	-6.205253	7.143375
O	1.785931	6.478666	-0.582882
O	2.253267	5.295256	10.188216
O	3.173489	-3.753351	-7.841338
O	5.746195	-6.132517	4.774354
O	5.275225	4.788653	6.140236
O	4.946333	4.761776	0.329482
O	1.262157	9.909870	6.547668
O	0.266392	7.128332	5.890096
O	-0.927252	-2.042323	5.724667
O	4.769094	-6.910027	-4.532513
O	6.025764	3.942703	-6.480707
O	-2.757099	-4.177651	-3.216379
O	1.556576	-6.416990	0.420935
O	7.895496	6.206297	-7.190089
O	3.294327	6.704530	1.958094
O	-2.061636	4.693562	-3.191292
O	2.521944	-3.892301	1.589336
O	4.318827	-1.394492	5.857071
O	1.661485	-3.418225	-5.437697
O	4.974429	0.158904	3.411028
O	-7.210477	-2.169906	8.484519
O	-0.356803	4.950461	-5.630179
O	-3.636876	-2.556773	-5.396925
O	-2.881316	3.953577	3.018694
O	-0.100951	-2.855133	-3.109457
O	-6.559940	-2.208368	-5.987320
O	-5.637728	0.512569	-10.172435
Nb	-1.419587	-3.163084	4.439129
O	4.475322	7.711983	-0.184855
H	4.749052	7.672566	-1.126383
O	4.260443	-7.655723	0.137148
H	4.504610	-7.639406	1.086909
O	-8.686588	-0.356016	-0.035329

Title:	/U_Nb/4_U/2iso 2iso
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/20534
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H5Nb44O153U7
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	-1244.2813	eV
Kinetic Energy	1898.0137	eV
Coulomb (Steric+OrbInt) Energy	25.5185	eV
XC Energy	-1563.0072	eV
Solvation	-1045.6711	eV
Total Bonding Energy	-1929.4274	eV


Sum-of-Fragments:	0.00000000431627
Orthogonalized Fragments:	0.00894860802780
SCF:	0.00250952788316

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