CeErEr

ATOM INFO

Atomic coordinates [Å] (optimized)

200
CeErEr
Er	7.686497	0.737447	14.668219
Er	7.120322	2.364009	18.277243
Ce	8.227119	-1.045379	11.008453
O	6.971061	2.977537	20.507472
O	5.615014	2.960957	22.337127
O	6.749502	0.311483	17.233996
O	7.497171	-1.474350	15.286973
O	8.632450	4.094310	18.211053
O	8.783314	1.763827	16.695300
O	9.335801	-0.936773	13.160965
O	9.662645	-2.801451	11.135546
O	5.072480	3.288058	18.340812
O	6.545404	2.795068	16.016044
O	8.038928	1.126482	12.111182
O	9.564805	0.526152	9.852931
O	7.860582	-2.202389	8.925477
O	7.604091	-4.311739	8.101210
O	6.533527	-0.876897	12.776624
O	5.364962	0.586016	14.839690
O	8.933564	1.417980	19.719726
H	8.540310	1.977879	20.443243
H	9.822235	1.795935	19.539857
O	6.504560	0.056769	9.318538
H	6.785740	0.872612	8.853642
H	6.764807	-0.699956	8.724912
N	5.993119	0.701896	19.654833
N	10.290341	0.068350	15.398334
N	6.547618	2.869072	13.375349
N	6.267998	-2.688525	10.935984
N	9.452406	2.676565	14.057320
C	6.077223	2.461333	21.313726
C	5.605204	1.075363	20.880048
C	4.839140	0.233736	21.686860
H	4.530562	0.584588	22.672331
C	4.504558	-1.026220	21.194034
H	3.907569	-1.712995	21.797086
C	4.934504	-1.414152	19.923837
H	4.674642	-2.397415	19.534852
C	5.684856	-0.512364	19.164644
C	6.220129	-0.727919	17.780392
C	6.128591	-1.971735	17.164893
H	5.635269	-2.776488	17.700830
C	6.731594	-2.276249	15.916850
C	6.471937	-3.619043	15.321722
C	5.292224	-4.348395	15.646709
H	4.563268	-3.920208	16.334654
C	5.029119	-5.563614	15.062090
H	4.114521	-6.105132	15.314631
C	5.925202	-6.130324	14.118867
C	5.677549	-7.372400	13.486387
H	4.775233	-7.929646	13.747904
C	6.564020	-7.877488	12.557552
H	6.362898	-8.836937	12.077361
C	7.741301	-7.166652	12.230227
H	8.439669	-7.576109	11.498799
C	8.012977	-5.960822	12.837421
H	8.926964	-5.423361	12.593466
C	7.117797	-5.404236	13.786031
C	7.359453	-4.152538	14.400919
H	8.262432	-3.595483	14.149947
C	10.003623	6.254127	19.245994
H	9.017393	6.013625	19.643923
C	10.637430	7.457742	19.622267
C	10.027207	8.378207	20.514534
H	9.042213	8.143293	20.922483
C	10.669296	9.545595	20.861738
H	10.194601	10.247336	21.549268
C	11.947594	9.841648	20.333770
H	12.445185	10.769921	20.619631
C	12.568384	8.967714	19.466465
H	13.556637	9.199008	19.064126
C	11.936742	7.758325	19.089146
C	12.540075	6.829555	18.200498
H	13.520722	7.063337	17.780887
C	11.907535	5.656918	17.863943
H	12.381280	4.975928	17.156812
C	10.620686	5.352048	18.390354
C	9.897582	4.103285	18.051118
C	10.631377	2.969645	17.582602
H	11.716988	3.014340	17.624761
C	10.045099	1.886664	16.922085
C	10.880401	0.782836	16.375760
C	12.149711	0.485203	16.876665
H	12.580269	1.071615	17.686760
C	12.840467	-0.596989	16.338346
H	13.829389	-0.867797	16.711264
C	12.257980	-1.311736	15.303256
H	12.807662	-2.123131	14.831868
C	10.980004	-0.949133	14.842295
C	10.349598	-1.580005	13.654370
C	10.894464	-2.765251	13.140197
H	11.672661	-3.250366	13.718628
C	10.519661	-3.364550	11.922915
C	11.071850	-4.660636	11.478747
C	11.947995	-5.449911	12.279984
H	12.269045	-5.097560	13.259455
C	12.384205	-6.677427	11.845374
H	13.050295	-7.273074	12.472935
C	11.974148	-7.201515	10.590209
C	12.390924	-8.469082	10.119725
H	13.061358	-9.071553	10.735959
C	11.956012	-8.939603	8.897569
H	12.284557	-9.918528	8.543965
C	11.086134	-8.164740	8.095086
H	10.750897	-8.554683	7.132529
C	10.663191	-6.925314	8.522144
H	9.986795	-6.321705	7.913467
C	11.095688	-6.412734	9.774189
C	10.670682	-5.151239	10.240388
H	10.000750	-4.556601	9.620588
C	1.721555	4.162542	17.417134
H	1.714153	3.850227	16.371784
C	0.485281	4.457746	18.033435
C	-0.739897	4.403551	17.319791
H	-0.722968	4.133612	16.261998
C	-1.931482	4.683087	17.950118
H	-2.869093	4.642782	17.393259
C	-1.948323	5.026528	19.322024
H	-2.899244	5.249137	19.809425
C	-0.774608	5.086888	20.043499
H	-0.790691	5.356570	21.101531
C	0.467848	4.803561	19.426114
C	1.696011	4.834800	20.138205
H	1.687668	5.106681	21.195976
C	2.880402	4.517046	19.521566
H	3.816221	4.518325	20.079360
C	2.905138	4.178865	18.139905
C	4.189470	3.751679	17.540295
C	4.402533	3.863608	16.146870
H	3.623472	4.335638	15.556470
C	5.539308	3.405464	15.486106
C	5.669841	3.658590	14.018219
C	5.007963	4.714218	13.378027
H	4.328657	5.358677	13.932861
C	5.265861	4.957446	12.033504
H	4.758081	5.768589	11.509267
C	6.195386	4.162705	11.375688
H	6.415320	4.327585	10.322158
C	6.826174	3.131995	12.083509
C	7.824084	2.223845	11.462634
C	8.494835	2.597072	10.293328
H	8.337351	3.604534	9.917359
C	9.454491	1.786361	9.628858
C	10.350449	2.377348	8.611458
C	10.599303	3.777980	8.537822
H	10.151004	4.449710	9.269672
C	11.441656	4.289634	7.581072
H	11.636960	5.363215	7.541320
C	12.079834	3.442246	6.636845
C	12.944461	3.940093	5.633213
H	13.128234	5.014725	5.575337
C	13.546183	3.081359	4.737400
H	14.209773	3.476629	3.966459
C	13.310280	1.688613	4.806129
H	13.793810	1.024174	4.088370
C	12.474878	1.171778	5.770905
H	12.288851	0.097477	5.826564
C	11.840219	2.028056	6.709017
C	10.979482	1.528553	7.709611
H	10.792115	0.456540	7.773615
C	7.343746	-3.409470	8.893145
C	6.317688	-3.642527	9.996823
C	5.472802	-4.750845	10.040250
H	5.572315	-5.520728	9.274915
C	4.530038	-4.820325	11.063528
H	3.851676	-5.672437	11.128841
C	4.450205	-3.795044	12.006675
H	3.717922	-3.841818	12.810741
C	5.354930	-2.733587	11.923339
C	5.448716	-1.573029	12.863499
C	4.391705	-1.278757	13.715360
H	3.510702	-1.913979	13.683165
C	4.372845	-0.176272	14.607461
C	3.107419	0.080731	15.353344
C	1.835482	-0.166574	14.767419
H	1.775112	-0.487794	13.726591
C	0.680848	0.043988	15.485002
H	-0.291847	-0.122582	15.016897
C	0.726583	0.470499	16.838335
C	-0.442858	0.671928	17.611657
H	-1.418493	0.504182	17.150774
C	-0.353968	1.074217	18.927162
H	-1.261984	1.237460	19.509679
C	0.907702	1.284441	19.529099
H	0.962516	1.603813	20.570532
C	2.063504	1.105316	18.802697
H	3.035440	1.287735	19.261043
C	2.008101	0.706582	17.441636
C	3.173391	0.539038	16.659226
H	4.147514	0.753518	17.092289
C	10.485889	2.445278	13.225384
H	10.548567	1.439545	12.809028
C	11.422449	3.419141	12.890430
H	12.235997	3.175897	12.205844
C	11.289641	4.694138	13.437701
H	12.006244	5.481418	13.195067
C	10.224561	4.943615	14.300725
H	10.082948	5.922086	14.761475
C	9.334174	3.911135	14.582905
H	8.494920	4.058786	15.263249

Title:	CeErEr
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35485
Program:	ADF 2019
Author:	Garay Ruiz, Diego
Formula:	C105H69CeEr2N5O18
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Type	Value	Units
Electrostatic Energy	-1235.1061	eV
Kinetic Energy	1073.2414	eV
Coulomb (Steric+OrbInt) Energy	63.3529	eV
XC Energy	-1259.5790	eV
Total Bonding Energy	-1358.0907	eV


Sum-of-Fragments:	0.00000000071728
Orthogonalized Fragments:	0.00014684487628
SCF:	0.00007227621293

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