LaLaLa

ATOM INFO

Atomic coordinates [Å] (optimized)

200
LaLaLa
La	8.789913	10.915713	6.088754
La	9.254500	9.181122	2.304766
La	8.327646	12.641423	9.853779
O	9.532051	8.815447	-0.088588
O	10.861093	9.055894	-1.924570
O	9.632531	11.400580	3.428471
O	8.944928	13.284428	5.429449
O	7.521402	7.433269	2.515961
O	7.523602	9.830998	4.008258
O	7.080664	12.501820	7.620093
O	6.902705	14.526536	9.583394
O	11.461363	8.204962	2.358959
O	9.953923	8.792057	4.723264
O	8.543763	10.421120	8.700498
O	6.904277	10.940215	10.928982
O	8.708608	13.933478	11.919706
O	8.934139	16.098164	12.596173
O	10.008455	12.536854	7.968696
O	11.226435	11.134882	5.841360
O	7.290134	10.034743	0.653380
H	7.847358	9.596630	-0.047063
H	6.423668	9.578640	0.636166
O	9.977128	11.622594	11.724059
H	9.716892	10.887305	12.315359
H	9.726656	12.463078	12.204313
N	10.435181	11.082346	0.953788
N	6.066538	11.554203	5.365687
N	9.953595	8.647331	7.376409
N	10.299583	14.349026	9.846934
N	6.907903	8.878360	6.768430
C	10.404198	9.432917	-0.849360
C	10.862669	10.777142	-0.281120
C	11.681321	11.642635	-1.006810
H	12.010256	11.339776	-2.001355
C	12.042487	12.853961	-0.423276
H	12.687318	13.554721	-0.956833
C	11.578547	13.172004	0.852354
H	11.865155	14.115306	1.312829
C	10.764814	12.255955	1.528174
C	10.201593	12.439606	2.911191
C	10.330271	13.675427	3.537457
H	10.854516	14.458580	3.000306
C	9.751212	14.030104	4.784676
C	10.091782	15.365615	5.358978
C	11.299144	16.034615	5.007056
H	11.997700	15.563049	4.316052
C	11.626783	17.244545	5.569621
H	12.561095	17.739992	5.295554
C	10.773058	17.864337	6.518841
C	11.086701	19.103702	7.127414
H	12.006823	19.617312	6.839747
C	10.242119	19.659836	8.065823
H	10.493918	20.616613	8.527174
C	9.043529	19.003854	8.429028
H	8.380322	19.452884	9.169886
C	8.707626	17.802285	7.845825
H	7.778736	17.305432	8.119400
C	9.556707	17.195879	6.885154
C	9.247612	15.949700	6.289725
H	8.325973	15.434874	6.563644
C	6.013577	5.264553	1.688980
H	6.981219	5.444432	1.219793
C	5.318070	4.066615	1.417260
C	5.838984	3.079544	0.539715
H	6.803913	3.255326	0.060245
C	5.136966	1.920720	0.295079
H	5.543194	1.167612	-0.381866
C	3.885261	1.699686	0.915478
H	3.339280	0.777346	0.710158
C	3.351142	2.638806	1.772131
H	2.383226	2.465230	2.246456
C	4.046275	3.841426	2.045159
C	3.534065	4.835224	2.920212
H	2.575696	4.659148	3.413100
C	4.226140	5.999065	3.154653
H	3.822915	6.729549	3.855795
C	5.485125	6.232015	2.532019
C	6.270887	7.469891	2.765955
C	5.605333	8.638144	3.244403
H	4.518457	8.626160	3.263446
C	6.251176	9.726886	3.831657
C	5.448181	10.852506	4.397669
C	4.163782	11.170026	3.944669
H	3.705588	10.604519	3.134449
C	3.492707	12.234956	4.534146
H	2.490074	12.511203	4.203825
C	4.111336	12.930948	5.565611
H	3.579105	13.728476	6.079854
C	5.406692	12.564452	5.958272
C	6.106987	13.191976	7.129693
C	5.641104	14.425669	7.594035
H	4.878293	14.921264	7.003705
C	6.082081	15.076047	8.773505
C	5.614185	16.440378	9.121010
C	4.826247	17.245079	8.248635
H	4.500520	16.859731	7.283224
C	4.493853	18.533342	8.591764
H	3.899488	19.144030	7.909150
C	4.925769	19.100657	9.820029
C	4.620421	20.430543	10.195555
H	4.020612	21.049207	9.525065
C	5.076069	20.940213	11.393847
H	4.834431	21.967230	11.673669
C	5.856172	20.146164	12.267398
H	6.209514	20.569661	13.209066
C	6.169346	18.847110	11.934485
H	6.777909	18.226427	12.595465
C	5.712417	18.293536	10.708822
C	6.031358	16.971885	10.335771
H	6.638012	16.363535	11.005822
C	14.854054	7.775815	3.429953
H	14.776974	8.125924	4.460577
C	16.142340	7.609947	2.874422
C	17.319973	7.839090	3.631691
H	17.224682	8.148061	4.674524
C	18.562557	7.677237	3.061442
H	19.463758	7.850658	3.651881
C	18.679440	7.283605	1.708267
H	19.670321	7.156035	1.268582
C	17.553687	7.055586	0.944926
H	17.647794	6.747751	-0.098547
C	16.260964	7.212953	1.500482
C	15.077106	7.006642	0.743834
H	15.164478	6.696851	-0.299858
C	13.838125	7.202788	1.300824
H	12.932559	7.067724	0.710120
C	13.713041	7.584944	2.665262
C	12.363068	7.872481	3.202205
C	12.118929	7.760934	4.594797
H	12.910157	7.329639	5.201382
C	10.958314	8.169639	5.246760
C	10.820647	7.867898	6.708343
C	11.477675	6.793818	7.323640
H	12.150914	6.157175	6.751806
C	11.226499	6.528998	8.665039
H	11.730020	5.702646	9.169486
C	10.313534	7.323537	9.349848
H	10.103259	7.143876	10.403205
C	9.688677	8.372373	8.666901
C	8.707546	9.296295	9.311884
C	8.001279	8.889819	10.443341
H	8.143590	7.869428	10.789228
C	7.010352	9.679601	11.097908
C	6.058211	9.027976	12.032044
C	5.802494	7.627551	12.007214
H	6.290956	6.998498	11.263306
C	4.905345	7.063981	12.882348
H	4.706212	5.990902	12.846994
C	4.217597	7.856511	13.838726
C	3.296727	7.304536	14.761422
H	3.107838	6.229344	14.744820
C	2.648287	8.111520	15.672188
H	1.941979	7.674785	16.380259
C	2.890944	9.504674	15.700245
H	2.369798	10.127726	16.428725
C	3.780440	10.073208	14.816459
H	3.972085	11.147822	14.836301
C	4.464550	9.270993	13.865538
C	5.381658	9.823793	12.945927
H	5.573883	10.896983	12.954908
C	9.213194	15.141148	11.874438
C	10.242892	15.328302	10.760885
C	11.064324	16.453010	10.677237
H	10.956836	17.239378	11.424317
C	11.985042	16.521897	9.635297
H	12.642130	17.387321	9.536959
C	12.058768	15.484243	8.705963
H	12.759883	15.540516	7.875291
C	11.182744	14.402331	8.832266
C	11.089604	13.241988	7.885329
C	12.153218	12.979452	7.025794
H	13.019958	13.631927	7.081645
C	12.199961	11.917756	6.086496
C	13.450779	11.738116	5.295031
C	14.731618	12.074369	5.814409
H	14.824343	12.409030	6.848494
C	15.860515	11.931501	5.041467
H	16.841960	12.168535	5.458205
C	15.777258	11.482732	3.697094
C	16.917942	11.348265	2.868126
H	17.901221	11.590963	3.276188
C	16.791985	10.916351	1.565520
H	17.678811	10.808082	0.939230
C	15.519660	10.603889	1.033161
H	15.435514	10.259835	0.001493
C	14.391887	10.717788	1.813902
H	13.413557	10.458983	1.408390
C	14.486591	11.149995	3.162545
C	13.352494	11.259236	3.998270
H	12.371772	10.983602	3.616215
C	5.916652	9.107063	7.649685
H	5.881139	10.109327	8.080023
C	4.988651	8.135643	8.016266
H	4.211275	8.373486	8.743540
C	5.086368	6.867656	7.445466
H	4.375260	6.082480	7.710080
C	6.108826	6.620512	6.531050
H	6.219697	5.647079	6.051558
C	6.994219	7.650539	6.223443
H	7.805127	7.502304	5.508219

Title:	LaLaLa
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35495
Program:	ADF 2019
Author:	Garay Ruiz, Diego
Formula:	C105H69La3N5O18
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Type	Value	Units
Electrostatic Energy	-1234.5838	eV
Kinetic Energy	1154.3764	eV
Coulomb (Steric+OrbInt) Energy	-4.1585	eV
XC Energy	-1277.3391	eV
Total Bonding Energy	-1361.7050	eV


Sum-of-Fragments:	0.00000000070663
Orthogonalized Fragments:	0.00015671874565
SCF:	0.00014283823577

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment