LuLuLu

ATOM INFO

Atomic coordinates [Å] (optimized)

200
LuLuLu
Lu	7.723964	0.616977	14.544451
Lu	6.998308	2.372883	18.258435
Lu	8.080517	-1.032596	11.119521
O	6.840190	3.120446	20.438043
O	5.434884	3.209223	22.234026
O	6.644642	0.352262	17.327501
O	7.578761	-1.426012	15.463817
O	8.528257	4.029458	18.181147
O	8.674247	1.684566	16.688397
O	9.290335	-0.865901	13.126591
O	9.435632	-2.763186	11.120838
O	4.980241	3.319560	18.346333
O	6.509113	2.912082	16.088585
O	7.884603	1.055791	12.149185
O	9.472940	0.346495	10.016953
O	7.858266	-1.990116	9.008968
O	7.672117	-4.060159	8.069912
O	6.655127	-0.964636	12.923773
O	5.469399	0.578876	14.843935
O	8.724131	1.431439	19.750693
H	8.324602	2.043716	20.431708
H	9.626051	1.779075	19.574252
O	6.404144	0.031787	9.705482
H	6.633418	0.918054	9.352476
H	6.698195	-0.630099	9.012930
N	5.873573	0.808199	19.695397
N	10.221211	0.019605	15.389809
N	6.542078	2.907233	13.420165
N	6.370945	-2.676417	11.035733
N	9.446270	2.516713	14.016659
C	5.926912	2.655202	21.253256
C	5.476386	1.237263	20.897751
C	4.733710	0.415505	21.747024
H	4.408397	0.807557	22.711315
C	4.446577	-0.882051	21.325743
H	3.873675	-1.554356	21.967309
C	4.897559	-1.328744	20.081089
H	4.683270	-2.343780	19.748787
C	5.612290	-0.442379	19.273873
C	6.173462	-0.691284	17.905347
C	6.173773	-1.954162	17.317681
H	5.706892	-2.774719	17.854637
C	6.819979	-2.245387	16.089520
C	6.621878	-3.601886	15.499760
C	5.465412	-4.374639	15.808354
H	4.713234	-3.974975	16.488282
C	5.252323	-5.596804	15.217764
H	4.353911	-6.170421	15.457165
C	6.178515	-6.129252	14.283679
C	5.979803	-7.374605	13.640269
H	5.092359	-7.962221	13.885518
C	6.894130	-7.844620	12.720430
H	6.729700	-8.805883	12.230178
C	8.053384	-7.094911	12.415370
H	8.773389	-7.476369	11.689765
C	8.277793	-5.885793	13.034457
H	9.177422	-5.317353	12.807470
C	7.350816	-5.362734	13.971409
C	7.538928	-4.104399	14.591002
H	8.421345	-3.513849	14.345861
C	9.902154	6.132159	19.318084
H	8.893867	5.908700	19.668067
C	10.547955	7.312332	19.744527
C	9.920862	8.231340	20.626502
H	8.913639	8.012943	20.986460
C	10.574622	9.376188	21.023231
H	10.086858	10.077013	21.702496
C	11.881763	9.649943	20.557288
H	12.388060	10.560650	20.881799
C	12.519446	8.776557	19.701850
H	13.529779	8.990467	19.347584
C	11.876603	7.589700	19.274835
C	12.497383	6.661320	18.397838
H	13.501234	6.877989	18.026720
C	11.852684	5.510495	18.012461
H	12.341032	4.828427	17.316212
C	10.535722	5.230536	18.473977
C	9.798847	4.005587	18.085395
C	10.520348	2.852884	17.646349
H	11.604576	2.867963	17.729077
C	9.927059	1.789464	16.959242
C	10.768887	0.684706	16.422390
C	12.007665	0.338866	16.968953
H	12.406437	0.880248	17.825586
C	12.704670	-0.729572	16.417899
H	13.665044	-1.040538	16.831773
C	12.166397	-1.383135	15.317111
H	12.722427	-2.189591	14.845450
C	10.923425	-0.972046	14.816190
C	10.316247	-1.523237	13.566774
C	10.896844	-2.635172	12.962474
H	11.756456	-3.081462	13.447303
C	10.432298	-3.232945	11.764022
C	11.068057	-4.453789	11.217270
C	12.082692	-5.183068	11.902560
H	12.447029	-4.849141	12.873192
C	12.603177	-6.335631	11.365735
H	13.374380	-6.889117	11.905245
C	12.149107	-6.833126	10.115322
C	12.655746	-8.020826	9.536529
H	13.430824	-8.581883	10.062372
C	12.176302	-8.465180	8.321484
H	12.574784	-9.382158	7.883551
C	11.171883	-7.744760	7.632897
H	10.805933	-8.114714	6.673701
C	10.657919	-6.584042	8.166890
H	9.878874	-6.020282	7.649506
C	11.132022	-6.100937	9.415639
C	10.616463	-4.920394	9.988232
H	9.844400	-4.369132	9.453503
C	1.672814	4.306414	17.396911
H	1.665488	3.996303	16.350838
C	0.439442	4.630753	18.005031
C	-0.782106	4.606628	17.283534
H	-0.764803	4.338148	16.225332
C	-1.971067	4.913135	17.906271
H	-2.905548	4.895342	17.342966
C	-1.989184	5.255563	19.278619
H	-2.937835	5.499950	19.759959
C	-0.819270	5.286801	20.007666
H	-0.835757	5.554874	21.066121
C	0.420516	4.974214	19.398288
C	1.643836	4.972900	20.119185
H	1.635073	5.242809	21.177483
C	2.824227	4.624895	19.511013
H	3.754935	4.599833	20.076915
C	2.850188	4.289137	18.128761
C	4.129014	3.830173	17.538670
C	4.363692	3.961548	16.149997
H	3.597671	4.440350	15.547587
C	5.521314	3.507093	15.523122
C	5.697053	3.740375	14.054413
C	5.091195	4.824253	13.404211
H	4.435757	5.496485	13.955548
C	5.373766	5.057349	12.064395
H	4.915618	5.895483	11.537041
C	6.263579	4.211615	11.413081
H	6.499831	4.364191	10.361238
C	6.827988	3.149074	12.126401
C	7.753073	2.165300	11.498074
C	8.428152	2.460515	10.314950
H	8.309891	3.453134	9.889106
C	9.374079	1.579755	9.704531
C	10.270064	2.087743	8.642121
C	10.575312	3.470281	8.494227
H	10.177482	4.195523	9.204161
C	11.411722	3.896996	7.491142
H	11.654793	4.957087	7.394434
C	11.979377	2.977293	6.570078
C	12.832326	3.387057	5.517456
H	13.064802	4.447739	5.404067
C	13.361177	2.460807	4.643444
H	14.016158	2.788525	3.834363
C	13.061423	1.085586	4.782953
H	13.486992	0.367466	4.080350
C	12.235938	0.653482	5.796492
H	11.998731	-0.406366	5.906780
C	11.676379	1.580729	6.714657
C	10.828848	1.168122	7.764497
H	10.589093	0.111358	7.884595
C	7.400433	-3.212221	8.920654
C	6.417679	-3.564420	10.035290
C	5.600272	-4.693975	10.037001
H	5.689188	-5.414181	9.223512
C	4.693389	-4.851412	11.084349
H	4.041736	-5.726065	11.118362
C	4.608879	-3.884416	12.087850
H	3.898791	-3.994028	12.906084
C	5.482429	-2.796926	12.037413
C	5.565006	-1.664324	13.005565
C	4.507603	-1.357454	13.842802
H	3.628335	-1.996126	13.825713
C	4.474174	-0.196140	14.661465
C	3.193302	0.107909	15.354225
C	1.940702	-0.161815	14.735223
H	1.914997	-0.521069	13.705503
C	0.763295	0.078044	15.403599
H	-0.193369	-0.100806	14.907906
C	0.764445	0.549155	16.742891
C	-0.430097	0.773641	17.470035
H	-1.389936	0.595850	16.980585
C	-0.384426	1.207922	18.777454
H	-1.311096	1.388853	19.324334
C	0.856707	1.427191	19.417586
H	0.877304	1.770370	20.452593
C	2.035834	1.230834	18.734717
H	2.992106	1.423625	19.220587
C	2.025385	0.801726	17.381852
C	3.216766	0.613255	16.643748
H	4.175344	0.840586	17.103658
C	10.457141	2.307590	13.149489
H	10.498730	1.318946	12.691708
C	11.395982	3.283163	12.829595
H	12.190487	3.056618	12.117545
C	11.290369	4.538208	13.426831
H	12.010411	5.326327	13.197507
C	10.247328	4.766277	14.321578
H	10.125262	5.729042	14.819409
C	9.351888	3.734346	14.588634
H	8.526376	3.866108	15.288932

Title:	LuLuLu
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35492
Program:	ADF 2019
Author:	Garay Ruiz, Diego
Formula:	C105H69Lu3N5O18
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Type	Value	Units
Electrostatic Energy	-1239.8554	eV
Kinetic Energy	1148.6746	eV
Coulomb (Steric+OrbInt) Energy	6.4653	eV
XC Energy	-1274.7944	eV
Total Bonding Energy	-1359.5098	eV


Sum-of-Fragments:	0.00000000071720
Orthogonalized Fragments:	0.00014985361927
SCF:	0.00014591328712

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