CeHoCe

ATOM INFO

Atomic coordinates [Å] (optimized)

200
CeHoCe
Ho	7.772870	0.633424	14.526456
Ce	7.005375	2.484627	18.361087
Ce	8.202588	-0.991507	10.941492
O	6.766416	3.009645	20.672528
O	5.498383	2.902102	22.564243
O	6.675254	0.304058	17.449135
O	7.503848	-1.452533	15.455210
O	8.692953	4.139453	18.144486
O	8.704671	1.730289	16.671622
O	9.303620	-0.919336	13.131792
O	9.664223	-2.709513	11.029546
O	4.870919	3.367508	18.331201
O	6.448994	2.993650	16.091590
O	7.982010	1.159171	12.094770
O	9.546337	0.614590	9.857070
O	7.763599	-2.123351	8.872381
O	7.446908	-4.200899	7.991336
O	6.612751	-0.907718	12.825887
O	5.475574	0.561919	14.889740
O	8.949387	1.592295	19.941724
H	8.531130	2.120553	20.668807
H	9.822038	2.007952	19.766949
O	6.469422	0.159517	9.308998
H	6.735961	0.985228	8.853140
H	6.693086	-0.584304	8.686437
N	5.924735	0.669413	19.860391
N	10.202946	-0.019177	15.410205
N	6.514934	2.927709	13.410058
N	6.260161	-2.659065	10.938568
N	9.504704	2.567545	14.016418
C	5.936644	2.437537	21.517500
C	5.531860	1.029408	21.087753
C	4.820698	0.155036	21.910810
H	4.505181	0.498329	22.896716
C	4.550946	-1.126290	21.434350
H	3.998957	-1.838370	22.050738
C	4.993301	-1.503301	20.164706
H	4.791575	-2.505195	19.788287
C	5.681978	-0.568433	19.388338
C	6.218938	-0.761772	18.000168
C	6.197689	-2.006087	17.374717
H	5.750624	-2.840479	17.907177
C	6.774622	-2.273934	16.104457
C	6.523944	-3.614705	15.496597
C	5.361925	-4.367848	15.830538
H	4.639839	-3.962003	16.539061
C	5.106230	-5.577112	15.229488
H	4.204865	-6.136869	15.489822
C	5.991577	-6.112855	14.258393
C	5.749817	-7.345906	13.605717
H	4.862100	-7.922758	13.874655
C	6.623694	-7.817635	12.648008
H	6.427245	-8.770182	12.152403
C	7.783009	-7.081857	12.310459
H	8.471428	-7.465765	11.556047
C	8.049596	-5.885184	12.937515
H	8.950443	-5.328007	12.687361
C	7.166172	-5.362405	13.916186
C	7.400844	-4.119121	14.549839
H	8.289240	-3.544176	14.288939
C	10.181681	6.306316	18.992647
H	9.175432	6.164671	19.387362
C	10.881801	7.497410	19.280591
C	10.314776	8.526221	20.078240
H	9.309877	8.388075	20.481925
C	11.022177	9.677885	20.340997
H	10.579873	10.462967	20.956216
C	12.325348	9.850400	19.819210
H	12.874710	10.767715	20.037534
C	12.905164	8.869607	19.042219
H	13.912668	9.005394	18.644051
C	12.206119	7.673342	18.753552
C	12.763922	6.638148	17.957385
H	13.763840	6.775599	17.540580
C	12.064610	5.483518	17.702642
H	12.506514	4.721985	17.060458
C	10.752979	5.298127	18.226763
C	9.963165	4.074821	17.965644
C	10.613971	2.882182	17.544744
H	11.701041	2.860860	17.574000
C	9.968357	1.802088	16.929158
C	10.763087	0.649418	16.438233
C	11.972504	0.264835	17.021763
H	12.376802	0.813614	17.871002
C	12.629141	-0.854895	16.518713
H	13.564317	-1.198231	16.963545
C	12.086367	-1.514088	15.425839
H	12.617688	-2.354934	14.986627
C	10.874263	-1.062789	14.876131
C	10.293767	-1.611501	13.630477
C	10.839642	-2.770882	13.067331
H	11.593639	-3.293033	13.645364
C	10.493393	-3.316657	11.816051
C	11.028850	-4.607441	11.342883
C	11.933412	-5.404314	12.104855
H	12.301172	-5.055486	13.068882
C	12.350628	-6.629202	11.645686
H	13.042151	-7.228159	12.241790
C	11.892311	-7.144656	10.403580
C	12.288494	-8.409697	9.909634
H	12.978921	-9.018235	10.497154
C	11.809235	-8.870119	8.700193
H	12.122402	-9.847143	8.327924
C	10.914014	-8.086960	7.934570
H	10.544570	-8.468440	6.981197
C	10.509845	-6.849675	8.385355
H	9.815284	-6.239641	7.804114
C	10.987481	-6.347607	9.625247
C	10.583616	-5.088417	10.115378
H	9.896398	-4.486389	9.522543
C	1.497135	4.078300	17.316777
H	1.519406	3.732824	16.282120
C	0.240401	4.349922	17.901783
C	-0.969276	4.233014	17.168988
H	-0.923159	3.936663	16.119069
C	-2.181759	4.485720	17.770107
H	-3.106609	4.396669	17.197634
C	-2.237357	4.865828	19.131593
H	-3.204608	5.066413	19.595764
C	-1.079678	4.989778	19.870459
H	-1.124462	5.288737	20.919828
C	0.183561	4.735413	19.282958
C	1.396970	4.834225	20.013497
H	1.359586	5.138304	21.061892
C	2.602808	4.543008	19.426143
H	3.527855	4.598936	19.998857
C	2.667833	4.161224	18.056614
C	3.979190	3.779958	17.490959
C	4.222435	3.868430	16.106792
H	3.423977	4.257238	15.481638
C	5.421245	3.491505	15.492826
C	5.593984	3.699831	14.027650
C	4.908725	4.722316	13.354808
H	4.193081	5.343747	13.890514
C	5.190825	4.970461	12.018091
H	4.670478	5.762319	11.477169
C	6.161889	4.199934	11.388562
H	6.401625	4.362159	10.338913
C	6.800443	3.190378	12.117062
C	7.800954	2.291168	11.488396
C	8.507209	2.690183	10.351024
H	8.379700	3.714626	10.011540
C	9.468324	1.886260	9.680909
C	10.409239	2.497813	8.719254
C	10.681240	3.896295	8.705506
H	10.213764	4.549260	9.442165
C	11.568667	4.427764	7.801985
H	11.780067	5.499021	7.808058
C	12.233055	3.604196	6.854650
C	13.145583	4.123203	5.905784
H	13.346606	5.196240	5.893561
C	13.771943	3.286942	5.005514
H	14.472520	3.698471	4.276967
C	13.513782	1.896507	5.015054
H	14.017302	1.250088	4.294588
C	12.631525	1.359449	5.925531
H	12.428205	0.286873	5.935088
C	11.970561	2.192259	6.866685
C	11.062244	1.671753	7.812835
H	10.857504	0.601228	7.830393
C	7.237317	-3.326926	8.827906
C	6.274340	-3.594437	9.979126
C	5.454010	-4.719621	10.047337
H	5.522926	-5.470901	9.260395
C	4.577755	-4.832538	11.124753
H	3.925499	-5.702588	11.214137
C	4.532934	-3.828615	12.092407
H	3.856692	-3.909147	12.941966
C	5.405827	-2.744026	11.974863
C	5.521985	-1.600535	12.929201
C	4.480921	-1.304229	13.793812
H	3.596626	-1.935249	13.769495
C	4.470280	-0.189435	14.675195
C	3.201125	0.078299	15.405663
C	1.938205	-0.170816	14.798835
H	1.894645	-0.480534	13.753720
C	0.772581	0.023312	15.501675
H	-0.192223	-0.144481	15.017947
C	0.796547	0.434143	16.860334
C	-0.385063	0.614979	17.619287
H	-1.352559	0.442813	17.143314
C	-0.318269	1.007294	18.938898
H	-1.235854	1.158073	19.509668
C	0.932789	1.227181	19.558962
H	0.970046	1.541423	20.602742
C	2.100171	1.066220	18.847173
H	3.063693	1.258891	19.318567
C	2.067763	0.677363	17.482621
C	3.245915	0.526467	16.715729
H	4.212380	0.737308	17.166132
C	10.553956	2.349991	13.200468
H	10.635312	1.346619	12.781230
C	11.484147	3.335311	12.884161
H	12.310491	3.104625	12.210750
C	11.328088	4.605952	13.435986
H	12.040653	5.401818	13.210115
C	10.245843	4.840608	14.281244
H	10.087366	5.815266	14.744439
C	9.359931	3.798965	14.543965
H	8.503126	3.934274	15.205437

Title:	CeHoCe
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35488
Program:	ADF 2019
Author:	Garay Ruiz, Diego
Formula:	C105H69Ce2HoN5O18
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Type	Value	Units
Electrostatic Energy	-1236.8040	eV
Kinetic Energy	1086.0317	eV
Coulomb (Steric+OrbInt) Energy	55.8848	eV
XC Energy	-1267.4295	eV
Total Bonding Energy	-1362.3170	eV


Sum-of-Fragments:	0.00000000071211
Orthogonalized Fragments:	0.00015128143528
SCF:	0.00007196773305

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