ErCeEr

ATOM INFO

Atomic coordinates [Å] (optimized)

200
ErCeEr
Ce	11.493182	4.622226	4.307315
Er	10.980830	6.257761	7.910819
Er	11.939467	2.877303	0.753961
O	10.837278	6.811792	10.157383
O	9.396863	6.843721	11.922318
O	10.659930	4.171530	6.843839
O	11.403582	2.302021	4.948818
O	12.459533	7.976030	7.940235
O	12.684735	5.709545	6.385860
O	13.174106	3.119764	2.794884
O	13.232666	1.068910	0.939647
O	8.953677	7.236928	7.973697
O	10.394025	6.708232	5.642937
O	11.737633	5.029860	1.719498
O	13.284307	4.298969	-0.423466
O	11.771077	1.867923	-1.347275
O	11.614121	-0.228933	-2.220969
O	10.349549	3.012046	2.500195
O	9.100737	4.444066	4.521131
O	12.793822	5.218990	9.344432
H	12.331508	5.697946	10.086414
H	12.721625	4.267815	9.563157
O	10.227965	3.933730	-0.738800
H	10.487259	4.817798	-1.078023
H	10.549282	3.279713	-1.417935
N	9.791241	4.596324	9.228871
N	14.225978	4.134738	4.987804
N	10.389158	6.855864	2.991241
N	10.142459	1.273671	0.604223
N	13.316827	6.682944	3.618258
C	9.880906	6.334882	10.913743
C	9.359909	4.980135	10.439128
C	8.512198	4.174586	11.197931
H	8.174393	4.534703	12.170370
C	8.133815	2.938681	10.674435
H	7.468115	2.281726	11.237431
C	8.607200	2.538058	9.425327
H	8.311087	1.574696	9.013690
C	9.445734	3.401385	8.711264
C	10.040950	3.156662	7.360063
C	9.915883	1.912235	6.753939
H	9.348262	1.148293	7.275617
C	10.568721	1.543602	5.548402
C	10.283826	0.206851	4.957440
C	11.168584	-0.341297	4.040948
H	12.082450	0.201795	3.798802
C	10.905002	-1.581084	3.412711
C	11.795799	-2.149429	2.466437
H	12.722428	-1.629300	2.231764
C	11.500221	-3.342154	1.845096
H	12.194160	-3.760610	1.114524
C	10.303255	-4.027934	2.154543
H	10.083210	-4.977048	1.662241
C	9.420284	-3.510722	3.079989
H	8.501912	-4.047991	3.326927
C	9.692033	-2.281491	3.727249
C	8.800404	-1.702453	4.667563
H	7.871399	-2.225209	4.906598
C	9.084573	-0.498390	5.264852
H	8.357284	-0.060919	5.948420
C	13.727952	10.114937	9.130677
H	12.761761	9.791144	9.518196
C	14.300728	11.319602	9.591827
C	13.652149	12.136065	10.555410
H	12.686778	11.816749	10.952793
C	14.233227	13.308703	10.983226
H	13.729151	13.930140	11.725016
C	15.486615	13.713907	10.468168
H	15.935841	14.644968	10.817965
C	16.143861	12.942023	9.533471
H	17.112932	13.256980	9.141353
C	15.575144	11.730398	9.072618
C	16.218182	10.904072	8.113504
H	17.180520	11.220902	7.706186
C	15.646075	9.726846	7.695170
H	16.150057	9.125622	6.938347
C	14.382354	9.314744	8.204396
C	13.723585	8.059510	7.775256
C	14.499796	7.008613	7.211581
H	15.581420	7.104245	7.239331
C	13.947922	5.908678	6.564028
C	14.823178	4.875289	5.941171
C	16.150788	4.666522	6.328806
H	16.593091	5.257306	7.129477
C	16.885462	3.675230	5.688581
H	17.923446	3.486253	5.967228
C	16.283433	2.939004	4.675287
H	16.858122	2.195299	4.127234
C	14.944083	3.195426	4.348528
C	14.238330	2.517747	3.214519
C	14.777038	1.339592	2.696805
H	15.662417	0.933733	3.173377
C	14.240001	0.633717	1.593418
C	14.821577	-0.653708	1.148285
C	15.724457	-1.414647	1.944985
H	16.026321	-1.057241	2.929225
C	16.188327	-2.632159	1.508606
H	16.866368	-3.215038	2.135287
C	15.787688	-3.162793	0.253509
C	16.237347	-4.417465	-0.222662
H	16.925855	-5.003779	0.389140
C	15.811511	-4.894613	-1.445026
H	16.165536	-5.863143	-1.802849
C	14.918871	-4.141390	-2.243700
H	14.593040	-4.537522	-3.206952
C	14.462986	-2.915812	-1.811572
H	13.769599	-2.326371	-2.415048
C	14.884219	-2.397619	-0.558053
C	14.421796	-1.151886	-0.085847
H	13.730407	-0.577097	-0.701123
C	5.613545	8.128522	7.035346
H	5.621191	7.832918	5.985050
C	4.368926	8.410690	7.640951
C	3.152658	8.362745	6.912023
H	3.182616	8.105395	5.851427
C	1.953192	8.633036	7.531419
H	1.022409	8.597722	6.962922
C	1.919411	8.959666	8.906938
H	0.962394	9.175530	9.385413
C	3.084049	9.011171	9.643794
H	3.054562	9.266980	10.704993
C	4.334006	8.736423	9.038247
C	5.552947	8.755343	9.766816
H	5.530809	9.009526	10.828800
C	6.745362	8.447416	9.160824
H	7.673571	8.438680	9.731222
C	6.787736	8.134606	7.773409
C	8.078243	7.722355	7.178997
C	8.309251	7.880439	5.790455
H	7.553941	8.402287	5.210353
C	9.429708	7.397697	5.124166
C	9.583746	7.693221	3.665358
C	9.004492	8.815621	3.057775
H	8.379691	9.496141	3.633915
C	9.276956	9.071147	1.718836
H	8.840031	9.938448	1.221191
C	10.128443	8.216224	1.027949
H	10.356135	8.396542	-0.021360
C	10.671597	7.115688	1.699997
C	11.576390	6.120987	1.053044
C	12.213009	6.402865	-0.158683
H	12.073121	7.384703	-0.602747
C	13.155055	5.521263	-0.770247
C	14.012453	6.010926	-1.874105
C	14.287860	7.393095	-2.075442
H	13.896203	8.133475	-1.377779
C	15.086929	7.802156	-3.115574
H	15.306464	8.862832	-3.253741
C	15.645746	6.863499	-4.022970
C	16.460633	7.254126	-5.112362
H	16.668847	8.314703	-5.266754
C	16.983082	6.309666	-5.970706
H	17.608316	6.622583	-6.808664
C	16.713969	4.934624	-5.778024
H	17.133428	4.201581	-6.468828
C	15.925654	4.521036	-4.727630
H	15.712448	3.461114	-4.576314
C	15.374202	5.467301	-3.824137
C	14.564556	5.073851	-2.737205
H	14.348770	4.017273	-2.576731
C	11.294863	0.652472	-1.421168
C	10.230919	0.358935	-0.368715
C	9.388964	-0.752227	-0.396374
H	9.514782	-1.492916	-1.186284
C	8.413888	-0.864713	0.593030
H	7.739759	-1.722679	0.604583
C	8.295278	0.123913	1.570835
H	7.537689	0.042700	2.348469
C	9.195131	1.192680	1.554695
C	9.253842	2.324699	2.528423
C	8.161438	2.605230	3.343530
H	7.283751	1.969960	3.259025
C	8.107287	3.688155	4.254202
C	6.833872	3.939494	4.982446
C	5.566043	3.660045	4.401038
H	5.511127	3.308192	3.369981
C	4.407192	3.883621	5.107381
H	3.437835	3.694854	4.640869
C	4.443404	4.356913	6.445524
C	3.269276	4.575673	7.207207
H	2.296751	4.386952	6.747821
C	3.349993	5.019222	8.509741
H	2.438556	5.194041	9.083490
C	4.607977	5.255720	9.110617
H	4.655884	5.606417	10.142259
C	5.767738	5.062548	8.394869
H	6.736611	5.263999	8.851966
C	5.720568	4.621883	7.046440
C	6.889676	4.437193	6.274860
H	7.860683	4.671141	6.706402
C	13.231441	7.902491	4.182098
H	12.441868	8.030105	4.924181
C	14.093181	8.948212	3.861209
H	13.980586	9.914696	4.354137
C	15.092724	8.726611	2.915813
H	15.785807	9.524356	2.641186
C	15.191653	7.466232	2.328355
H	15.954871	7.245470	1.581016
C	14.286396	6.478420	2.706755
H	14.322732	5.483064	2.261555

Title:	ErCeEr
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35503
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	-1236.1347	eV
Kinetic Energy	1081.8879	eV
Coulomb (Steric+OrbInt) Energy	56.3745	eV
XC Energy	-1260.9551	eV
Total Bonding Energy	-1358.8274	eV


Sum-of-Fragments:	0.00000000071709
Orthogonalized Fragments:	0.00014749055060
SCF:	0.00007205374306

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