LaErEr

ATOM INFO

Atomic coordinates [Å] (optimized)

200
LaErEr
Er	7.633202	0.780115	14.635524
Er	7.178641	2.342437	18.228250
La	8.172484	-1.137273	10.904013
O	7.075794	2.906352	20.470647
O	5.737281	2.848050	22.313199
O	6.831901	0.297225	17.132735
O	7.480332	-1.473216	15.126722
O	8.655521	4.088077	18.139468
O	8.828843	1.772108	16.632316
O	9.402741	-0.955786	13.089062
O	9.612637	-3.012098	11.194904
O	5.155901	3.313951	18.353971
O	6.530348	2.757908	15.983255
O	7.981450	1.091092	12.124665
O	9.624485	0.567472	9.868816
O	7.829412	-2.497154	8.854986
O	7.550234	-4.673845	8.239562
O	6.423001	-0.913765	12.661012
O	5.327518	0.560648	14.779649
O	9.022435	1.346019	19.629076
H	8.634921	1.890687	20.366812
H	9.908098	1.731211	19.452692
O	6.616470	-0.157238	8.932399
H	6.920145	0.539335	8.315674
H	6.868540	-1.028716	8.507431
N	6.084593	0.653670	19.570690
N	10.352928	0.092255	15.314873
N	6.478069	2.833634	13.361742
N	6.138343	-2.783478	10.865858
N	9.401297	2.710234	13.993403
C	6.188950	2.373939	21.273305
C	5.711685	0.999556	20.810224
C	4.955456	0.141099	21.607302
H	4.660720	0.471536	22.603989
C	4.613309	-1.107469	21.091589
H	4.024449	-1.807682	21.687071
C	5.026157	-1.466191	19.808043
H	4.761360	-2.441002	19.402127
C	5.768079	-0.549232	19.057667
C	6.279264	-0.742465	17.662503
C	6.138675	-1.966805	17.023344
H	5.632064	-2.767066	17.552696
C	6.710246	-2.268184	15.759113
C	6.408138	-3.600838	15.163142
C	5.209079	-4.292064	15.502313
H	4.495561	-3.833003	16.186461
C	4.908117	-5.505957	14.934930
H	3.979333	-6.017329	15.198158
C	5.783089	-6.110374	13.995753
C	5.499028	-7.356181	13.386910
H	4.583979	-7.884505	13.663683
C	6.366543	-7.901289	12.462946
H	6.137866	-8.863731	12.001443
C	7.558661	-7.226372	12.115504
H	8.241371	-7.666055	11.386969
C	7.864189	-6.016278	12.697610
H	8.788088	-5.506448	12.434832
C	6.991483	-5.420508	13.643123
C	7.272520	-4.167828	14.240432
H	8.190315	-3.640482	13.979060
C	9.981108	6.278293	19.168306
H	9.004506	6.011995	19.573274
C	10.588564	7.494873	19.545858
C	9.962876	8.396048	20.447069
H	8.986801	8.135628	20.860866
C	10.579344	9.576799	20.795425
H	10.093008	10.263759	21.489699
C	11.846360	9.905823	20.259884
H	12.323646	10.844379	20.546794
C	12.481668	9.051253	19.383787
H	13.461116	9.308211	18.975569
C	11.876371	7.829074	19.004909
C	12.495166	6.919403	18.107111
H	13.466589	7.178868	17.681248
C	11.888377	5.733866	17.768848
H	12.373109	5.068991	17.053958
C	10.612972	5.395600	18.303042
C	9.918153	4.132166	17.963063
C	10.669445	3.020672	17.473895
H	11.753847	3.091462	17.495347
C	10.092211	1.925712	16.826082
C	10.946432	0.842068	16.261592
C	12.247274	0.599894	16.715209
H	12.685983	1.210082	17.503180
C	12.963342	-0.451931	16.157494
H	13.978945	-0.672484	16.489808
C	12.368151	-1.206332	15.154634
H	12.929857	-1.998690	14.664612
C	11.058809	-0.904862	14.753089
C	10.396773	-1.590790	13.592425
C	10.927266	-2.807778	13.142906
H	11.724480	-3.254631	13.726356
C	10.506288	-3.488597	11.976150
C	11.078431	-4.807300	11.602569
C	11.943107	-5.555248	12.451403
H	12.240311	-5.162200	13.422876
C	12.390181	-6.799439	12.076704
H	13.044707	-7.367394	12.740947
C	12.003056	-7.376105	10.838148
C	12.431862	-8.660990	10.427808
H	13.095091	-9.234185	11.078706
C	12.016255	-9.184309	9.221012
H	12.353297	-10.176157	8.914390
C	11.154120	-8.449204	8.373489
H	10.833511	-8.882619	7.424679
C	10.720434	-7.194724	8.740615
H	10.048663	-6.621246	8.098494
C	11.133769	-6.627610	9.975313
C	10.696091	-5.350063	10.381494
H	10.027722	-4.785061	9.731866
C	1.778202	4.200493	17.523955
H	1.741258	3.904062	16.474725
C	0.560261	4.498749	18.173906
C	-0.681699	4.469588	17.488255
H	-0.692367	4.216903	16.426138
C	-1.855004	4.751363	18.150846
H	-2.805805	4.730421	17.615736
C	-1.835917	5.071784	19.528339
H	-2.772766	5.295987	20.041572
C	-0.645233	5.107356	20.223183
H	-0.633822	5.359106	21.285657
C	0.579240	4.821481	19.572118
C	1.824189	4.828646	20.255273
H	1.843545	5.082032	21.317469
C	2.990607	4.511718	19.605180
H	3.939512	4.496011	20.140029
C	2.979296	4.195618	18.217929
C	4.245439	3.769632	17.581449
C	4.414722	3.870369	16.179846
H	3.623022	4.350016	15.613509
C	5.516004	3.385423	15.482407
C	5.594417	3.613350	14.007982
C	4.879944	4.623480	13.351611
H	4.191756	5.263567	13.900298
C	5.089817	4.825383	11.992382
H	4.536192	5.597542	11.455759
C	6.031142	4.043246	11.333773
H	6.218062	4.177846	10.269454
C	6.717041	3.063365	12.058501
C	7.746416	2.169126	11.456542
C	8.422156	2.567988	10.302287
H	8.214892	3.562502	9.915659
C	9.457098	1.816731	9.671072
C	10.378839	2.494797	8.724918
C	10.559516	3.906839	8.716090
H	10.033233	4.526977	9.441488
C	11.431324	4.495517	7.831723
H	11.573068	5.578192	7.841322
C	12.166730	3.717114	6.899599
C	13.063725	4.294225	5.968709
H	13.195412	5.377992	5.959561
C	13.760529	3.500656	5.082233
H	14.447915	3.956711	4.367761
C	13.592257	2.096273	5.087698
H	14.150952	1.483920	4.378229
C	12.728038	1.503320	5.980456
H	12.593999	0.419844	5.986676
C	11.995531	2.291223	6.906967
C	11.102805	1.713451	7.835226
H	10.968857	0.631554	7.853453
C	7.277315	-3.682641	8.916031
C	6.186721	-3.788826	9.981869
C	5.295952	-4.861494	10.047968
H	5.398425	-5.675841	9.330684
C	4.309458	-4.840476	11.029699
H	3.589441	-5.656978	11.104148
C	4.244931	-3.772197	11.925990
H	3.484194	-3.754141	12.704218
C	5.198337	-2.755756	11.829786
C	5.327128	-1.579747	12.753762
C	4.286658	-1.254710	13.623635
H	3.385623	-1.861302	13.598104
C	4.315158	-0.176120	14.539683
C	3.070629	0.094220	15.319420
C	1.780085	-0.109801	14.758341
H	1.689106	-0.410798	13.713719
C	0.646974	0.116146	15.505249
H	-0.339605	-0.018510	15.056280
C	0.732772	0.518176	16.864036
C	-0.413998	0.734581	17.667050
H	-1.403391	0.597758	17.225596
C	-0.286487	1.112545	18.986479
H	-1.177129	1.287718	19.591900
C	0.993037	1.282945	19.562931
H	1.078843	1.584029	20.607719
C	2.127570	1.087809	18.807662
H	3.113345	1.238427	19.247806
C	2.032807	0.712612	17.442100
C	3.175806	0.527458	16.631003
H	4.164421	0.709174	17.046035
C	10.416029	2.473070	13.139831
H	10.470474	1.462729	12.732996
C	11.341001	3.446746	12.772660
H	12.138432	3.199232	12.070807
C	11.214838	4.727677	13.307037
H	11.922134	5.514964	13.038481
C	10.168909	4.983316	14.191834
H	10.033928	5.966645	14.644185
C	9.290037	3.950515	14.506614
H	8.467619	4.103581	15.206240

Title:	LaErEr
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35484
Program:	ADF 2019
Author:	Garay Ruiz, Diego
Formula:	C105H69Er2LaN5O18
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Type	Value	Units
Electrostatic Energy	-1233.3008	eV
Kinetic Energy	1093.2891	eV
Coulomb (Steric+OrbInt) Energy	44.2948	eV
XC Energy	-1261.5307	eV
Total Bonding Energy	-1357.2476	eV


Sum-of-Fragments:	0.00000000071549
Orthogonalized Fragments:	0.00014920987624
SCF:	0.00007223889432

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