CeLuCe

ATOM INFO

Atomic coordinates [Å] (optimized)

200
CeLuCe
Lu	7.849552	0.487492	14.458928
Ce	6.916022	2.481017	18.331827
Ce	8.153500	-1.042433	10.913705
O	6.669853	3.054795	20.633464
O	5.397142	2.981345	22.523957
O	6.621113	0.285364	17.506512
O	7.555682	-1.447583	15.548558
O	8.625731	4.095171	18.110681
O	8.605621	1.673448	16.585690
O	9.300209	-0.947954	13.097867
O	9.684640	-2.692636	10.957182
O	4.764663	3.351319	18.318823
O	6.398350	3.159802	16.128076
O	7.868991	1.110169	12.096986
O	9.464837	0.593503	9.854963
O	7.653876	-2.213551	8.890469
O	7.316435	-4.299319	8.037365
O	6.680750	-1.004338	12.892511
O	5.599520	0.564257	14.906141
O	8.849864	1.594579	19.931956
H	8.437715	2.141826	20.648031
H	9.721382	2.004880	19.738954
O	6.389127	0.084614	9.307035
H	6.632848	0.904500	8.828855
H	6.586218	-0.668067	8.686782
N	5.878254	0.676142	19.894983
N	10.141048	-0.102883	15.390822
N	6.453354	2.956728	13.430209
N	6.238334	-2.742222	11.017613
N	9.491347	2.411250	13.951468
C	5.851019	2.491890	21.495249
C	5.488006	1.057638	21.115489
C	4.823757	0.180451	21.974598
H	4.503903	0.540253	22.953229
C	4.607596	-1.127272	21.543600
H	4.096391	-1.842596	22.190664
C	5.053408	-1.526761	20.281425
H	4.898744	-2.550174	19.941423
C	5.686726	-0.586668	19.466359
C	6.222469	-0.789837	18.078633
C	6.260871	-2.040777	17.465193
H	5.848526	-2.889911	18.003057
C	6.844623	-2.290593	16.192895
C	6.631627	-3.635536	15.582283
C	5.501785	-4.432102	15.926759
H	4.774812	-4.056495	16.646855
C	5.283337	-5.648225	15.324720
H	4.406503	-6.241411	15.594552
C	6.174690	-6.147745	14.339911
C	5.970086	-7.386046	13.684480
H	5.107532	-7.996202	13.961663
C	6.847856	-7.820989	12.713150
H	6.679503	-8.777377	12.214702
C	7.975281	-7.041860	12.364231
H	8.666648	-7.396927	11.598511
C	8.206405	-5.839513	12.994248
H	9.083202	-5.248034	12.736434
C	7.316676	-5.353675	13.986379
C	7.514033	-4.106067	14.623211
H	8.377859	-3.499250	14.353583
C	10.160662	6.224166	18.968907
H	9.145339	6.110239	19.349085
C	10.889697	7.394802	19.268784
C	10.340626	8.437788	20.060599
H	9.326442	8.327402	20.449352
C	11.076496	9.568411	20.336438
H	10.647651	10.364391	20.947185
C	12.391411	9.705096	19.833886
H	12.963358	10.606009	20.062292
C	12.954190	8.709832	19.062739
H	13.970708	8.817915	18.679204
C	12.225878	7.534406	18.761117
C	12.765219	6.485605	17.969998
H	13.774240	6.595682	17.567198
C	12.037100	5.351796	17.702448
H	12.466224	4.579550	17.064346
C	10.713978	5.201649	18.208740
C	9.894864	4.000456	17.935483
C	10.516586	2.790990	17.521030
H	11.601908	2.738107	17.574229
C	9.862000	1.720991	16.895090
C	10.658467	0.552816	16.449042
C	11.831021	0.141723	17.086866
H	12.200693	0.675919	17.960774
C	12.492735	-0.985621	16.607249
H	13.394620	-1.352030	17.099657
C	12.001343	-1.622269	15.476526
H	12.539645	-2.469952	15.059495
C	10.829009	-1.143592	14.870207
C	10.297915	-1.647833	13.588828
C	10.878785	-2.765172	12.984396
H	11.645486	-3.283770	13.549010
C	10.546071	-3.287709	11.718574
C	11.119010	-4.547792	11.211631
C	12.112703	-5.292622	11.913099
H	12.529626	-4.916812	12.846422
C	12.566211	-6.493598	11.426320
H	13.329098	-7.050696	11.973968
C	12.057214	-7.036631	10.216025
C	12.488987	-8.279545	9.696609
H	13.246909	-8.848728	10.238589
C	11.959750	-8.767896	8.519374
H	12.300731	-9.727643	8.127176
C	10.977261	-8.035674	7.812646
H	10.569401	-8.438658	6.884119
C	10.536355	-6.820938	8.289439
H	9.775100	-6.250254	7.753545
C	11.063479	-6.291048	9.497347
C	10.624824	-5.053973	10.013048
H	9.870385	-4.490962	9.465321
C	1.416474	4.204364	17.321544
H	1.420117	3.876230	16.281165
C	0.174282	4.524482	17.913968
C	-1.040760	4.475967	17.182401
H	-1.010353	4.194791	16.127703
C	-2.239176	4.776258	17.789895
H	-3.167996	4.739887	17.218051
C	-2.274894	5.138031	19.157160
H	-3.230956	5.376646	19.626453
C	-1.111513	5.196362	19.894851
H	-1.140348	5.480991	20.948750
C	0.137573	4.891718	19.300614
C	1.355502	4.923990	20.029387
H	1.334525	5.213552	21.082331
C	2.545626	4.587323	19.434470
H	3.473403	4.593363	20.005353
C	2.590618	4.223640	18.059207
C	3.889305	3.806124	17.484845
C	4.134354	3.907551	16.101531
H	3.331098	4.274726	15.469632
C	5.355433	3.574814	15.504153
C	5.529261	3.738820	14.028415
C	4.823925	4.728774	13.328455
H	4.106747	5.360081	13.850860
C	5.086152	4.929952	11.979403
H	4.551022	5.695963	11.416138
C	6.053055	4.142738	11.365302
H	6.272898	4.263372	10.305542
C	6.712247	3.168465	12.124998
C	7.707651	2.253540	11.503088
C	8.425812	2.661510	10.376717
H	8.304645	3.692270	10.054650
C	9.389968	1.868913	9.700040
C	10.341016	2.494643	8.758046
C	10.607348	3.894328	8.762534
H	10.127011	4.538593	9.498449
C	11.504712	4.438800	7.876727
H	11.710655	5.510948	7.896599
C	12.185951	3.628099	6.930266
C	13.108669	4.160786	5.999048
H	13.304637	5.234825	6.000010
C	13.751144	3.336458	5.099065
H	14.459359	3.758569	4.384093
C	13.499787	1.944764	5.091483
H	14.016245	1.307921	4.371655
C	12.607935	1.394543	5.984543
H	12.409951	0.320930	5.980785
C	11.929968	2.214893	6.924577
C	11.010746	1.680977	7.852379
H	10.811161	0.609392	7.856040
C	7.133502	-3.421706	8.875583
C	6.217637	-3.684535	10.064967
C	5.403057	-4.810671	10.172774
H	5.444270	-5.568570	9.390246
C	4.565210	-4.915233	11.281516
H	3.916700	-5.784632	11.399956
C	4.553441	-3.903671	12.242196
H	3.907054	-3.974954	13.115694
C	5.422784	-2.821761	12.085458
C	5.573518	-1.672380	13.023898
C	4.554343	-1.325660	13.888832
H	3.651571	-1.931005	13.894070
C	4.574264	-0.165866	14.715664
C	3.292386	0.165149	15.398301
C	2.051705	-0.006814	14.722320
H	2.049637	-0.291781	13.669131
C	0.861776	0.227654	15.369730
H	-0.083523	0.120419	14.833088
C	0.835313	0.599981	16.739162
C	-0.374004	0.816228	17.443410
H	-1.322798	0.704827	16.914483
C	-0.356875	1.165696	18.776479
H	-1.294333	1.345573	19.304976
C	0.869543	1.304278	19.465129
H	0.867749	1.585161	20.519063
C	2.063139	1.107289	18.807704
H	3.009218	1.236791	19.332933
C	2.082802	0.762049	17.431530
C	3.291218	0.574287	16.720458
H	4.239774	0.719483	17.229840
C	10.538288	2.204824	13.127722
H	10.633937	1.200396	12.714918
C	11.450671	3.201087	12.797497
H	12.274728	2.977911	12.118906
C	11.280395	4.473004	13.342206
H	11.980069	5.277338	13.106330
C	10.201037	4.696920	14.193444
H	10.030990	5.672287	14.650955
C	9.331604	3.645400	14.471569
H	8.475600	3.774696	15.135333

Title:	CeLuCe
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35486
Program:	ADF 2019
Author:	Garay Ruiz, Diego
Formula:	C105H69Ce2LuN5O18
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Type	Value	Units
Electrostatic Energy	-1237.9801	eV
Kinetic Energy	1113.2007	eV
Coulomb (Steric+OrbInt) Energy	35.3712	eV
XC Energy	-1272.4349	eV
Total Bonding Energy	-1361.8430	eV


Sum-of-Fragments:	0.00000000071365
Orthogonalized Fragments:	0.00014968665468
SCF:	0.00007200627917

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