CeLuLu

ATOM INFO

Atomic coordinates [Å] (optimized)

200
CeLuLu
Lu	7.816274	0.520597	14.501993
Lu	6.998437	2.367398	18.202072
Ce	8.171042	-1.066225	10.910387
O	6.868728	3.132649	20.375754
O	5.480045	3.224417	22.184371
O	6.679615	0.317919	17.306634
O	7.580144	-1.492815	15.428884
O	8.528936	4.023358	18.093372
O	8.656779	1.675100	16.583522
O	9.305567	-0.944018	13.099244
O	9.693395	-2.727056	10.981471
O	4.958076	3.262843	18.329692
O	6.490061	2.970793	16.079076
O	7.900500	1.093776	12.069861
O	9.493185	0.564822	9.825820
O	7.717541	-2.237823	8.869987
O	7.416030	-4.327894	8.013633
O	6.659067	-1.011207	12.831058
O	5.547812	0.543578	14.814388
O	8.759901	1.450521	19.680943
H	8.361592	2.068841	20.357171
H	9.652986	1.809973	19.483685
O	6.414932	0.038241	9.279142
H	6.644198	0.858676	8.795039
H	6.632137	-0.716043	8.666613
N	5.925995	0.795311	19.675138
N	10.191681	-0.056299	15.373031
N	6.507129	2.925102	13.404921
N	6.270103	-2.774424	10.969529
N	9.496531	2.430420	13.936218
C	5.971888	2.663791	21.207200
C	5.542151	1.233719	20.878281
C	4.831096	0.409611	21.752474
H	4.515619	0.809445	22.716845
C	4.562886	-0.899201	21.354490
H	4.015987	-1.573703	22.016289
C	5.000182	-1.354634	20.108102
H	4.801322	-2.379079	19.795717
C	5.682368	-0.465776	19.275571
C	6.226384	-0.722898	17.900770
C	6.220252	-1.992877	17.324188
H	5.763244	-2.807011	17.879111
C	6.831112	-2.299857	16.083328
C	6.610336	-3.658361	15.507330
C	5.471303	-4.436326	15.864201
H	4.744637	-4.038352	16.572220
C	5.243138	-5.663035	15.288272
H	4.359555	-6.241653	15.567545
C	6.133485	-6.193053	14.318558
C	5.918080	-7.442857	13.688921
H	5.047739	-8.037494	13.975321
C	6.794920	-7.907883	12.730683
H	6.618356	-8.873070	12.252393
C	7.931701	-7.148182	12.370011
H	8.622442	-7.526556	11.614943
C	8.173006	-5.934903	12.975024
H	9.056815	-5.358768	12.707081
C	7.285098	-5.418587	13.953142
C	7.492583	-4.159171	14.563436
H	8.363150	-3.565921	14.284839
C	9.920011	6.163796	19.135326
H	8.916452	5.952565	19.505866
C	10.573468	7.355288	19.516036
C	9.959986	8.302747	20.377300
H	8.957230	8.098004	20.757186
C	10.621104	9.457960	20.729387
H	10.143880	10.180709	21.392996
C	11.922231	9.714280	20.237558
H	12.434671	10.633319	20.527062
C	12.546933	8.813078	19.401499
H	13.552990	9.013628	19.027787
C	11.896249	7.615032	19.020221
C	12.503138	6.658527	18.163868
H	13.502819	6.860643	17.773736
C	11.850923	5.497907	17.822882
H	12.329550	4.793772	17.142009
C	10.540230	5.235081	18.311097
C	9.796249	4.000555	17.967682
C	10.508837	2.836903	17.542788
H	11.593246	2.841024	17.627038
C	9.908756	1.764423	16.877748
C	10.737426	0.626861	16.395557
C	11.952385	0.267565	16.980992
H	12.348232	0.826656	17.827228
C	12.629227	-0.842455	16.480536
H	13.570166	-1.167231	16.927217
C	12.101723	-1.513314	15.388260
H	12.649004	-2.344971	14.950998
C	10.882277	-1.084426	14.836967
C	10.308416	-1.630100	13.588403
C	10.872390	-2.774074	13.016095
H	11.634102	-3.286511	13.592904
C	10.535197	-3.322226	11.762872
C	11.089988	-4.603113	11.287256
C	12.029948	-5.372758	12.034380
H	12.413657	-5.006753	12.985706
C	12.465352	-6.590947	11.574513
H	13.185033	-7.168473	12.158289
C	11.990835	-7.126679	10.347152
C	12.405044	-8.386064	9.853753
H	13.122249	-8.974039	10.430005
C	11.909479	-8.866795	8.658863
H	12.236458	-9.839439	8.287001
C	10.978928	-8.110810	7.908176
H	10.596511	-8.508619	6.966680
C	10.556211	-6.879764	8.358886
H	9.833821	-6.291189	7.789585
C	11.050260	-6.356982	9.583691
C	10.628734	-5.103601	10.073420
H	9.913989	-4.522597	9.492289
C	1.635341	4.271354	17.443694
H	1.607533	3.974978	16.394062
C	0.415008	4.600092	18.075678
C	-0.818118	4.598539	17.373590
H	-0.820042	4.345338	16.311446
C	-1.994138	4.907182	18.019383
H	-2.937522	4.906472	17.470766
C	-1.987468	5.229663	19.396831
H	-2.926072	5.475374	19.896797
C	-0.805796	5.239955	20.107053
H	-0.802649	5.493230	21.169287
C	0.421378	4.924852	19.473411
C	1.656228	4.904770	20.173731
H	1.667486	5.161699	21.235233
C	2.823874	4.556484	19.541341
H	3.763499	4.518960	20.091426
C	2.824353	4.235631	18.155408
C	4.093678	3.780006	17.538774
C	4.303397	3.918756	16.148091
H	3.513966	4.370539	15.555612
C	5.474415	3.507334	15.512389
C	5.623729	3.721209	14.035036
C	4.943055	4.751761	13.371312
H	4.260668	5.399703	13.918818
C	5.181232	4.963393	12.019053
H	4.659211	5.755604	11.479979
C	6.105624	4.154599	11.369855
H	6.305048	4.284937	10.307251
C	6.753030	3.151292	12.101465
C	7.732638	2.226357	11.466503
C	8.432913	2.626965	10.325902
H	8.301520	3.652474	9.991505
C	9.400031	1.833643	9.652652
C	10.334811	2.458688	8.691792
C	10.597258	3.858730	8.686211
H	10.126971	4.504529	9.427304
C	11.479973	4.400927	7.784255
H	11.684878	5.473370	7.796323
C	12.147019	3.587160	6.830516
C	13.054110	4.117498	5.882602
H	13.248682	5.191742	5.876178
C	13.683216	3.290325	4.976003
H	14.379534	3.710478	4.248287
C	13.433722	1.898238	4.977572
H	13.939619	1.259449	4.252004
C	12.556957	1.350272	5.886714
H	12.360286	0.276426	5.890306
C	11.893318	2.173561	6.834236
C	10.990716	1.641907	7.779612
H	10.793322	0.569900	7.791707
C	7.209305	-3.451110	8.847322
C	6.274750	-3.720497	10.020614
C	5.468407	-4.853163	10.119567
H	5.529403	-5.614711	9.341909
C	4.613288	-4.960102	11.215099
H	3.971653	-5.835398	11.327436
C	4.574786	-3.943762	12.169983
H	3.913626	-4.017143	13.032112
C	5.436368	-2.853983	12.022836
C	5.562155	-1.695466	12.954549
C	4.528688	-1.361826	13.809837
H	3.636913	-1.983184	13.812764
C	4.530702	-0.200109	14.631768
C	3.254737	0.124357	15.325090
C	2.002168	-0.100250	14.687468
H	1.979573	-0.428078	13.647126
C	0.823584	0.139867	15.353349
H	-0.131918	-0.005462	14.844554
C	0.821929	0.565467	16.707748
C	-0.374446	0.784514	17.433315
H	-1.333147	0.637829	16.931452
C	-0.332143	1.175376	18.754506
H	-1.260040	1.353731	19.300159
C	0.907200	1.355492	19.409717
H	0.925152	1.667169	20.454708
C	2.088362	1.162864	18.729199
H	3.043777	1.327561	19.226739
C	2.081873	0.776100	17.363608
C	3.276173	0.589140	16.629459
H	4.234213	0.782319	17.105021
C	10.526533	2.213958	13.094130
H	10.605360	1.207526	12.682705
C	11.440165	3.202184	12.742986
H	12.249805	2.970215	12.050085
C	11.289586	4.477594	13.285218
H	11.989697	5.276209	13.031801
C	10.229115	4.711972	14.157379
H	10.074024	5.690365	14.613839
C	9.358992	3.666978	14.456587
H	8.519590	3.802732	15.139806

Title:	CeLuLu
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35481
Program:	ADF 2019
Author:	Garay Ruiz, Diego
Formula:	C105H69CeLu2N5O18
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Type	Value	Units
Electrostatic Energy	-1238.8357	eV
Kinetic Energy	1131.5623	eV
Coulomb (Steric+OrbInt) Energy	20.3626	eV
XC Energy	-1273.7330	eV
Total Bonding Energy	-1360.6439	eV


Sum-of-Fragments:	0.00000000071534
Orthogonalized Fragments:	0.00015071684170
SCF:	0.00007254601621

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

S**2