CeErCe

ATOM INFO

Atomic coordinates [Å] (optimized)

200
CeErCe
Er	7.777850	0.626059	14.527344
Ce	7.008556	2.482516	18.356339
Ce	8.218096	-0.995345	10.945433
O	6.767973	3.010524	20.669711
O	5.493473	2.906742	22.557350
O	6.683160	0.297503	17.453443
O	7.515388	-1.452181	15.471296
O	8.694991	4.140120	18.142878
O	8.708570	1.731750	16.668486
O	9.308511	-0.930888	13.140727
O	9.677378	-2.716703	11.037793
O	4.871393	3.360250	18.329758
O	6.446995	2.992175	16.089974
O	7.996661	1.153958	12.099226
O	9.559998	0.614029	9.860514
O	7.784612	-2.127547	8.875170
O	7.471293	-4.207599	7.998836
O	6.617792	-0.905066	12.823877
O	5.483457	0.554613	14.897991
O	8.948022	1.592824	19.942444
H	8.525915	2.123895	20.665669
H	9.821612	2.007461	19.770251
O	6.485299	0.153290	9.311615
H	6.750759	0.980489	8.857801
H	6.711232	-0.588983	8.688170
N	5.925521	0.668263	19.859480
N	10.210232	-0.022948	15.414026
N	6.509932	2.913839	13.408040
N	6.271743	-2.658240	10.936811
N	9.500838	2.580732	14.022177
C	5.936575	2.439597	21.513646
C	5.534031	1.029851	21.086707
C	4.825835	0.155568	21.912742
H	4.511556	0.500186	22.898596
C	4.558174	-1.127382	21.439648
H	4.009422	-1.839568	22.058815
C	4.998960	-1.506029	20.169840
H	4.799982	-2.509588	19.796245
C	5.684113	-0.571159	19.390484
C	6.220523	-0.766019	18.002261
C	6.191380	-2.008941	17.371904
H	5.739022	-2.842797	17.901152
C	6.769824	-2.273548	16.099962
C	6.509290	-3.607239	15.481915
C	5.340950	-4.354133	15.807568
H	4.617594	-3.945361	16.513286
C	5.082511	-5.561410	15.203883
H	4.176984	-6.117086	15.458460
C	5.971531	-6.101203	14.238145
C	5.728331	-7.333237	13.584279
H	4.836485	-7.906123	13.847987
C	6.605791	-7.809001	12.631761
H	6.408094	-8.760804	12.135229
C	7.770162	-7.078352	12.300882
H	8.461281	-7.465257	11.550502
C	8.038307	-5.882738	12.929440
H	8.943071	-5.329546	12.684530
C	7.151439	-5.356006	13.902798
C	7.388638	-4.114472	14.539003
H	8.282157	-3.544039	14.285315
C	10.184432	6.308030	18.988132
H	9.179144	6.166280	19.385259
C	10.884438	7.500029	19.272807
C	10.318533	8.529675	20.070153
H	9.314617	8.391482	20.476260
C	11.025691	9.682272	20.329484
H	10.584227	10.468005	20.944479
C	12.327563	9.854875	19.804498
H	12.876776	10.772917	20.020127
C	12.906306	8.873256	19.027767
H	13.912778	9.009156	18.627038
C	12.207438	7.676036	18.742515
C	12.764142	6.640094	17.946581
H	13.762993	6.777664	17.527269
C	12.065015	5.484609	17.695137
H	12.505664	4.722441	17.052872
C	10.754805	5.299145	18.222620
C	9.965186	4.074821	17.964769
C	10.616317	2.881853	17.545708
H	11.703323	2.860228	17.577425
C	9.971587	1.801943	16.928549
C	10.768024	0.647912	16.441293
C	11.976068	0.263934	17.028378
H	12.379634	0.814253	17.876980
C	12.632689	-0.857654	16.529252
H	13.566993	-1.200185	16.976541
C	12.091203	-1.520267	15.437618
H	12.622324	-2.363361	15.002425
C	10.880350	-1.069129	14.885165
C	10.298389	-1.621420	13.641025
C	10.844538	-2.781849	13.080054
H	11.597617	-3.303724	13.659582
C	10.501311	-3.326608	11.827534
C	11.034576	-4.619180	11.356392
C	11.931902	-5.419789	12.122922
H	12.294973	-5.073068	13.089488
C	12.347460	-6.645809	11.665188
H	13.033441	-7.247666	12.264764
C	11.893850	-7.159007	10.420424
C	12.288004	-8.425258	9.927969
H	12.973182	-9.036548	10.518770
C	11.813151	-8.883554	8.715955
H	12.124516	-9.861656	8.345010
C	10.924535	-8.096966	7.946199
H	10.558224	-8.476937	6.991014
C	10.522527	-6.858399	8.395438
H	9.832667	-6.245830	7.811281
C	10.995919	-6.358394	9.637787
C	10.594095	-5.097914	10.126306
H	9.911626	-4.493477	9.530443
C	1.493660	4.071946	17.323205
H	1.511774	3.726624	16.288440
C	0.239602	4.348119	17.911549
C	-0.972575	4.234484	17.182329
H	-0.930381	3.937908	16.132296
C	-2.182767	4.491038	17.786857
H	-3.109473	4.404493	17.217010
C	-2.233291	4.872180	19.148041
H	-3.198533	5.075895	19.615003
C	-1.072830	4.993284	19.883462
H	-1.113700	5.293298	20.932698
C	0.187814	4.734756	19.292538
C	1.403661	4.830772	20.019397
H	1.370360	5.136216	21.067540
C	2.606969	4.535310	19.428790
H	3.533890	4.589722	19.998591
C	2.667122	4.151781	18.059642
C	3.976693	3.768658	17.490607
C	4.214985	3.851284	16.105184
H	3.413410	4.234101	15.480260
C	5.415053	3.479287	15.489616
C	5.584962	3.683009	14.023303
C	4.894210	4.699875	13.347441
H	4.174684	5.318919	13.880779
C	5.176566	4.946255	12.010370
H	4.652242	5.733712	11.466861
C	6.153835	4.180856	11.384064
H	6.394614	4.343362	10.334714
C	6.796983	3.176302	12.115780
C	7.806103	2.282885	11.490880
C	8.509378	2.684503	10.352267
H	8.374652	3.707010	10.009648
C	9.474886	1.884905	9.683005
C	10.411331	2.500655	8.719554
C	10.678273	3.900057	8.706803
H	10.210918	4.550196	9.446061
C	11.560859	4.435796	7.801034
H	11.768708	5.507740	7.807891
C	12.224772	3.615772	6.850306
C	13.132042	4.139226	5.898829
H	13.329310	5.212967	5.887352
C	13.758013	3.306380	4.995118
H	14.454520	3.721344	4.264619
C	13.504730	1.915047	5.003678
H	14.007886	1.271365	4.280510
C	12.627703	1.373686	5.916654
H	12.428207	0.300384	5.925535
C	11.967291	2.202894	6.861364
C	11.064234	1.677938	7.810100
H	10.863337	0.606664	7.827065
C	7.256915	-3.330438	8.830919
C	6.286077	-3.592969	9.976599
C	5.458209	-4.712952	10.038212
H	5.527923	-5.464110	9.251233
C	4.573095	-4.820471	11.108855
H	3.913666	-5.685684	11.192418
C	4.528535	-3.817189	12.077073
H	3.844986	-3.893633	12.921042
C	5.409960	-2.738595	11.967348
C	5.526490	-1.597382	12.924544
C	4.485445	-1.303105	13.789589
H	3.600091	-1.932379	13.763431
C	4.477732	-0.193042	14.676197
C	3.207787	0.077127	15.405551
C	1.945501	-0.160418	14.793727
H	1.903220	-0.465250	13.747156
C	0.778898	0.035959	15.494776
H	-0.185474	-0.125635	15.008050
C	0.801508	0.439615	16.855570
C	-0.380987	0.622355	17.612421
H	-1.348148	0.456197	17.133627
C	-0.315620	1.008592	18.934249
H	-1.233939	1.160685	19.503484
C	0.934641	1.220045	19.558099
H	0.970950	1.529413	20.603362
C	2.103196	1.056770	18.848214
H	3.066492	1.242129	19.322996
C	2.072264	0.673495	17.482102
C	3.251600	0.519480	16.717868
H	4.217915	0.723147	17.171710
C	10.555281	2.365507	13.212218
H	10.641353	1.362160	12.793615
C	11.486083	3.351991	12.900988
H	12.316868	3.122444	12.232639
C	11.324773	4.622600	13.451385
H	12.037307	5.419611	13.229441
C	10.237261	4.855534	14.290401
H	10.074760	5.830076	14.752474
C	9.351838	3.812238	14.548310
H	8.491477	3.946153	15.205405

Title:	CeErCe
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35490
Program:	ADF 2019
Author:	Garay Ruiz, Diego
Formula:	C105H69Ce2ErN5O18
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Type	Value	Units
Electrostatic Energy	-1236.3722	eV
Kinetic Energy	1085.9913	eV
Coulomb (Steric+OrbInt) Energy	55.4992	eV
XC Energy	-1265.8147	eV
Total Bonding Energy	-1360.6964	eV


Sum-of-Fragments:	0.00000000071463
Orthogonalized Fragments:	0.00015102086301
SCF:	0.00007198847310

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