LaErLa

ATOM INFO

Atomic coordinates [Å] (optimized)

200
LaErLa
Er	7.695623	0.609209	14.453484
La	6.991026	2.561169	18.386425
La	8.059097	-1.013584	10.783631
O	6.680755	3.040617	20.789376
O	5.311493	2.874277	22.604994
O	6.641751	0.325477	17.451078
O	7.461051	-1.423156	15.458283
O	8.784619	4.221735	18.044993
O	8.655013	1.756244	16.550245
O	9.277756	-0.930489	13.035328
O	9.687571	-2.727405	10.884589
O	4.775841	3.525498	18.335933
O	6.348295	3.065785	16.051301
O	7.796495	1.159434	12.032514
O	9.479978	0.726484	9.794447
O	7.563343	-2.374379	8.782210
O	7.324731	-4.547912	8.140049
O	6.554748	-0.974309	12.820289
O	5.420434	0.572730	14.841834
O	8.927257	1.802336	20.128757
H	8.314122	2.262580	20.770794
H	9.775305	2.289681	20.170704
O	6.390898	-0.029415	8.937050
H	6.608045	0.681337	8.300407
H	6.590494	-0.892602	8.472150
N	5.875543	0.684799	19.884565
N	10.145547	-0.062934	15.331310
N	6.367916	2.961449	13.371137
N	6.148058	-2.793126	10.971629
N	9.435979	2.536432	13.885487
C	5.819326	2.440460	21.574184
C	5.446054	1.032428	21.104248
C	4.705387	0.151188	21.895491
H	4.361210	0.488070	22.873895
C	4.440978	-1.122022	21.397628
H	3.866490	-1.837536	21.989069
C	4.913275	-1.484290	20.134667
H	4.709043	-2.477547	19.737680
C	5.630517	-0.544814	19.390070
C	6.183034	-0.732612	18.003441
C	6.169046	-1.984672	17.382130
H	5.726837	-2.818703	17.918260
C	6.753369	-2.257053	16.120221
C	6.547795	-3.616969	15.535787
C	5.428028	-4.418072	15.901819
H	4.696387	-4.033247	16.612002
C	5.224210	-5.652490	15.333013
H	4.355156	-6.249117	15.619943
C	6.121361	-6.167995	14.361975
C	5.933479	-7.427786	13.743547
H	5.080006	-8.041602	14.040046
C	6.815981	-7.878608	12.783867
H	6.660877	-8.851553	12.314014
C	7.931021	-7.093588	12.410147
H	8.626134	-7.461174	11.653817
C	8.144941	-5.869572	13.003723
H	9.013202	-5.274068	12.727579
C	7.250604	-5.367827	13.983390
C	7.432343	-4.100401	14.585732
H	8.286555	-3.489352	14.296384
C	10.447123	6.290004	18.834996
H	9.450687	6.215674	19.271508
C	11.237221	7.432105	19.088951
C	10.776446	8.496056	19.908379
H	9.782829	8.426262	20.355337
C	11.571212	9.596604	20.138304
H	11.210482	10.409275	20.770681
C	12.859285	9.680554	19.560132
H	13.478720	10.558062	19.753101
C	13.336557	8.664236	18.759854
H	14.332529	8.732002	18.317742
C	12.545777	7.518282	18.503566
C	12.996732	6.449272	17.685200
H	13.983570	6.520331	17.223075
C	12.211228	5.343057	17.466508
H	12.570319	4.552284	16.808022
C	10.916276	5.246375	18.049888
C	10.033667	4.071470	17.834607
C	10.609599	2.832558	17.427770
H	11.692761	2.743014	17.475219
C	9.910835	1.777370	16.834660
C	10.673040	0.575318	16.390207
C	11.822504	0.123732	17.044925
H	12.196908	0.644762	17.925084
C	12.451192	-1.021206	16.571329
H	13.336081	-1.417909	17.071481
C	11.946868	-1.642066	15.435228
H	12.460012	-2.507711	15.024120
C	10.793999	-1.127831	14.826628
C	10.239723	-1.636609	13.530243
C	10.811423	-2.777135	12.957752
H	11.548642	-3.310225	13.546440
C	10.500327	-3.307697	11.680602
C	11.076013	-4.596831	11.225874
C	12.094289	-5.299503	11.932247
H	12.547000	-4.869567	12.824594
C	12.537422	-6.523016	11.491856
H	13.323733	-7.047817	12.038165
C	11.987317	-7.129018	10.330969
C	12.403640	-8.397311	9.861597
H	13.181332	-8.937827	10.404805
C	11.833176	-8.945488	8.731231
H	12.162091	-9.924397	8.377754
C	10.824000	-8.252600	8.021776
H	10.385017	-8.704641	7.130816
C	10.396994	-7.015047	8.449378
H	9.615523	-6.471768	7.913822
C	10.967147	-6.424060	9.608235
C	10.544499	-5.161706	10.072221
H	9.770136	-4.628059	9.522455
C	1.386944	4.088490	17.288895
H	1.423654	3.714910	16.264566
C	0.119574	4.336253	17.862295
C	-1.082575	4.158563	17.129781
H	-1.022777	3.832599	16.089371
C	-2.305033	4.390011	17.719615
H	-3.224505	4.254550	17.147616
C	-2.377267	4.808000	19.068939
H	-3.352109	4.990510	19.524681
C	-1.226910	4.991590	19.807066
H	-1.285381	5.319701	20.846978
C	0.046146	4.761195	19.230690
C	1.252941	4.921644	19.961118
H	1.201789	5.253314	21.000496
C	2.469648	4.651861	19.385379
H	3.391398	4.747890	19.958188
C	2.550516	4.231193	18.029378
C	3.881301	3.863354	17.483119
C	4.108538	3.903167	16.087994
H	3.297050	4.254212	15.457601
C	5.310746	3.536802	15.472391
C	5.454843	3.734130	13.990524
C	4.748343	4.740213	13.317128
H	4.042197	5.368122	13.858032
C	4.991279	4.956047	11.966230
H	4.448779	5.729397	11.419988
C	5.948563	4.176501	11.329437
H	6.158403	4.308388	10.268832
C	6.619243	3.195836	12.069576
C	7.635437	2.301029	11.444894
C	8.371908	2.749753	10.350410
H	8.231478	3.782882	10.043147
C	9.389852	1.996386	9.696379
C	10.392800	2.695853	8.856217
C	10.637926	4.093927	8.969264
H	10.096117	4.683409	9.708415
C	11.589839	4.703114	8.187786
H	11.778718	5.773762	8.289960
C	12.348241	3.961317	7.244191
C	13.329294	4.561194	6.418653
H	13.509867	5.634677	6.502348
C	14.046422	3.802535	5.517886
H	14.798873	4.276054	4.884991
C	13.815156	2.411882	5.403167
H	14.391203	1.827494	4.684056
C	12.868097	1.797483	6.191293
H	12.685627	0.724580	6.104646
C	12.112434	2.549293	7.129240
C	11.135783	1.948887	7.952542
H	10.952085	0.876819	7.877181
C	7.087695	-3.590650	8.876057
C	6.156341	-3.786171	10.071014
C	5.368732	-4.926388	10.234845
H	5.437989	-5.723719	9.494835
C	4.526572	-4.994762	11.341627
H	3.896692	-5.871350	11.500866
C	4.493462	-3.939727	12.253831
H	3.851793	-3.988384	13.132054
C	5.338678	-2.846848	12.045968
C	5.468484	-1.665377	12.955241
C	4.433482	-1.343036	13.821349
H	3.549800	-1.975223	13.825312
C	4.424563	-0.201907	14.664888
C	3.163893	0.074297	15.409034
C	1.893805	-0.192967	14.826713
H	1.836313	-0.521864	13.788176
C	0.738193	0.003431	15.545830
H	-0.233009	-0.181156	15.081334
C	0.781313	0.435561	16.897366
C	-0.388793	0.614837	17.674036
H	-1.362420	0.424545	17.217849
C	-0.303665	1.027296	18.986928
H	-1.213041	1.175483	19.571396
C	0.954977	1.270653	19.581371
H	1.007748	1.600580	20.619627
C	2.111797	1.111898	18.851292
H	3.080509	1.322081	19.303954
C	2.060355	0.701153	17.493824
C	3.227056	0.546818	16.709958
H	4.200017	0.770256	17.140204
C	10.468179	2.311589	13.050022
H	10.534292	1.306860	12.630920
C	11.399473	3.289461	12.713270
H	12.209537	3.052900	12.022257
C	11.262667	4.562113	13.265212
H	11.976740	5.352409	13.024964
C	10.197569	4.805943	14.129633
H	10.054906	5.782708	14.593714
C	9.309544	3.770792	14.411522
H	8.466592	3.913925	15.089242

Title:	LaErLa
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35489
Program:	ADF 2019
Author:	Garay Ruiz, Diego
Formula:	C105H69ErLa2N5O18
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Type	Value	Units
Electrostatic Energy	-1232.3431	eV
Kinetic Energy	1126.0324	eV
Coulomb (Steric+OrbInt) Energy	16.9588	eV
XC Energy	-1269.5250	eV
Total Bonding Energy	-1358.8770	eV


Sum-of-Fragments:	0.00000000071093
Orthogonalized Fragments:	0.00015064598171
SCF:	0.00007177828586

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