PrErPr

ATOM INFO

Atomic coordinates [Å] (optimized)

200
PrErPr
Er	7.739475	0.608580	14.501076
Pr	6.998051	2.504567	18.343338
Pr	8.139513	-0.982570	10.891017
O	6.796132	3.063662	20.677323
O	5.464300	2.989192	22.526382
O	6.615329	0.335105	17.429351
O	7.522185	-1.436537	15.500107
O	8.729266	4.141299	18.182531
O	8.683685	1.733431	16.651923
O	9.291758	-0.905565	13.097325
O	9.601924	-2.742175	11.002692
O	4.821532	3.410144	18.322693
O	6.412484	3.026629	16.065924
O	7.903984	1.160773	12.076644
O	9.533568	0.647695	9.851353
O	7.698772	-2.157705	8.834645
O	7.425116	-4.267449	8.017710
O	6.604774	-0.932140	12.843685
O	5.454118	0.550313	14.868887
O	8.908541	1.589330	19.954392
H	8.427948	2.135919	20.633950
H	9.779104	2.023100	19.828340
O	6.460688	0.147190	9.215954
H	6.714793	0.938774	8.698401
H	6.670768	-0.640562	8.640683
N	5.919482	0.721652	19.858610
N	10.177199	-0.040980	15.391375
N	6.460127	2.954813	13.388943
N	6.238721	-2.686602	10.943799
N	9.490537	2.512640	13.971098
C	5.939116	2.507711	21.501434
C	5.536771	1.092578	21.086122
C	4.832011	0.224619	21.922230
H	4.520509	0.578631	22.905618
C	4.563704	-1.063088	21.462557
H	4.019148	-1.770309	22.091073
C	4.997263	-1.452005	20.193348
H	4.796154	-2.458417	19.828629
C	5.674477	-0.522040	19.401427
C	6.198781	-0.728609	18.009406
C	6.205445	-1.987509	17.406826
H	5.778972	-2.823254	17.954209
C	6.786619	-2.261335	16.141490
C	6.542629	-3.605565	15.539308
C	5.385089	-4.362156	15.881200
H	4.661521	-3.952489	16.586012
C	5.137659	-5.580539	15.295564
H	4.240691	-6.143657	15.563728
C	6.025995	-6.121535	14.330127
C	5.792825	-7.364464	13.693199
H	4.910032	-7.944683	13.970957
C	6.668179	-7.841172	12.739432
H	6.478099	-8.801083	12.255751
C	7.820900	-7.100327	12.390759
H	8.510282	-7.487647	11.639016
C	8.079402	-5.894323	13.003182
H	8.975403	-5.333396	12.744420
C	7.194092	-5.366184	13.977068
C	7.421188	-4.114355	14.596876
H	8.305576	-3.536922	14.328470
C	10.283047	6.275262	18.995282
H	9.293076	6.141931	19.432212
C	11.011744	7.454176	19.262708
C	10.494427	8.482935	20.093345
H	9.506088	8.354537	20.538977
C	11.228734	9.622217	20.335303
H	10.824699	10.407468	20.976107
C	12.510555	9.781463	19.759136
H	13.081908	10.688927	19.961718
C	13.042236	8.800349	18.949061
H	14.033491	8.925998	18.508963
C	12.314328	7.616464	18.680077
C	12.822712	6.581280	17.851703
H	13.805812	6.708761	17.393718
C	12.096576	5.438286	17.618263
H	12.498700	4.674863	16.952400
C	10.806766	5.267600	18.196806
C	9.986039	4.055815	17.961405
C	10.612438	2.852314	17.525286
H	11.699194	2.811478	17.551735
C	9.945515	1.786093	16.911506
C	10.729463	0.619457	16.426454
C	11.928016	0.214498	17.022769
H	12.324843	0.750245	17.883904
C	12.581813	-0.901824	16.516106
H	13.508764	-1.257163	16.968849
C	12.047900	-1.545379	15.406753
H	12.579557	-2.383321	14.962772
C	10.844276	-1.081159	14.857214
C	10.260884	-1.612602	13.590352
C	10.807657	-2.768267	13.025318
H	11.564272	-3.289995	13.599442
C	10.450064	-3.318738	11.772953
C	11.011174	-4.605309	11.301147
C	11.961586	-5.365893	12.042338
H	12.353472	-4.994380	12.988050
C	12.398466	-6.584380	11.582790
H	13.126142	-7.156665	12.161735
C	11.915176	-7.125654	10.361823
C	12.330955	-8.384551	9.867490
H	13.056025	-8.968134	10.438251
C	11.826822	-8.869477	8.678197
H	12.155161	-9.841408	8.305536
C	10.886379	-8.119730	7.933149
H	10.498620	-8.521552	6.995576
C	10.461656	-6.889849	8.384582
H	9.732674	-6.304181	7.820593
C	10.964157	-6.363082	9.604173
C	10.540624	-5.110743	10.094232
H	9.817020	-4.535076	9.518634
C	1.450250	4.071238	17.288306
H	1.481216	3.712305	16.258484
C	0.187391	4.331932	17.865680
C	-1.017639	4.185766	17.130920
H	-0.963576	3.873291	16.086081
C	-2.235725	4.430159	17.724297
H	-3.157437	4.318460	17.150784
C	-2.300711	4.830460	19.079389
H	-3.272238	5.023710	19.537762
C	-1.147459	4.982934	19.819960
H	-1.200242	5.297164	20.864449
C	0.121318	4.737995	19.240322
C	1.330525	4.865789	19.973315
H	1.285113	5.184405	21.017032
C	2.542363	4.581639	19.394482
H	3.465135	4.654504	19.969077
C	2.615615	4.181084	18.031674
C	3.936633	3.797689	17.478924
C	4.175882	3.873173	16.087547
H	3.375152	4.252015	15.459353
C	5.380307	3.511739	15.479123
C	5.546578	3.729238	14.005689
C	4.858325	4.749538	13.334166
H	4.149291	5.376968	13.871945
C	5.125288	4.980423	11.990639
H	4.600266	5.767215	11.446598
C	6.083726	4.198454	11.357170
H	6.309084	4.344624	10.301819
C	6.731325	3.199504	12.092947
C	7.737095	2.291216	11.471374
C	8.457906	2.703652	10.350325
H	8.325361	3.729035	10.015260
C	9.446594	1.914954	9.696053
C	10.411926	2.559051	8.775342
C	10.678510	3.957483	8.807629
H	10.190260	4.587924	9.550462
C	11.585841	4.516447	7.940511
H	11.793388	5.587703	7.981027
C	12.274062	3.721429	6.986230
C	13.205221	4.269308	6.071826
H	13.402421	5.342891	6.093198
C	13.853718	3.460128	5.162823
H	14.568152	3.893830	4.461069
C	13.600906	2.068988	5.128459
H	14.122453	1.444435	4.401574
C	12.701102	1.504303	6.004208
H	12.501426	0.431270	5.979710
C	12.016606	2.308885	6.952888
C	11.088577	1.760074	7.863404
H	10.886866	0.688843	7.847826
C	7.199722	-3.370497	8.827829
C	6.253004	-3.632732	9.994742
C	5.452961	-4.771225	10.088616
H	5.524060	-5.530268	9.309373
C	4.596270	-4.887992	11.180803
H	3.960356	-5.767849	11.289826
C	4.552898	-3.876154	12.140363
H	3.895415	-3.960402	13.004164
C	5.405795	-2.778915	11.996954
C	5.517891	-1.629387	12.946381
C	4.469868	-1.334111	13.805078
H	3.590384	-1.971852	13.784748
C	4.450447	-0.208091	14.670021
C	3.182510	0.061889	15.401267
C	1.918760	-0.205810	14.804547
H	1.872078	-0.529711	13.763858
C	0.755372	-0.012470	15.511513
H	-0.210675	-0.194428	15.035419
C	0.783596	0.414387	16.865153
C	-0.395136	0.592559	17.629294
H	-1.363845	0.406048	17.161221
C	-0.323923	0.998334	18.944693
H	-1.239452	1.145369	19.519775
C	0.928708	1.235416	19.555108
H	0.969719	1.558867	20.595946
C	2.093396	1.078095	18.837960
H	3.057954	1.282627	19.302353
C	2.056172	0.675586	17.477377
C	3.231433	0.526282	16.705566
H	4.199409	0.749101	17.147351
C	10.527559	2.292710	13.140106
H	10.600345	1.288972	12.720526
C	11.454740	3.275857	12.808632
H	12.270390	3.042984	12.122990
C	11.308981	4.547748	13.360428
H	12.019861	5.341888	13.123429
C	10.239122	4.785628	14.220269
H	10.088621	5.761377	14.683880
C	9.355634	3.745646	14.498170
H	8.507997	3.884245	15.170855

Title:	PrErPr
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35487
Program:	ADF 2019
Author:	Garay Ruiz, Diego
Formula:	C105H69ErN5O18Pr2
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Type	Value	Units
Electrostatic Energy	-1232.2898	eV
Kinetic Energy	997.7777	eV
Coulomb (Steric+OrbInt) Energy	124.1246	eV
XC Energy	-1250.0047	eV
Total Bonding Energy	-1360.3921	eV


Sum-of-Fragments:	0.00000000071379
Orthogonalized Fragments:	0.00014554783110
SCF:	0.00007198695454

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