CeHoHo

ATOM INFO

Atomic coordinates [Å] (optimized)

200
CeHoHo
Ho	7.724118	0.708135	14.671495
Ho	7.111543	2.363089	18.282967
Ce	8.226337	-1.040181	10.999674
O	6.923501	2.991580	20.514134
O	5.534008	2.957537	22.320600
O	6.789507	0.291787	17.243711
O	7.554310	-1.508324	15.306885
O	8.633244	4.091245	18.203852
O	8.783937	1.765837	16.701516
O	9.341815	-0.910449	13.166525
O	9.682784	-2.770069	11.126678
O	5.057887	3.306039	18.363605
O	6.535770	2.816609	16.044745
O	8.010993	1.128316	12.112505
O	9.559552	0.547297	9.860379
O	7.864516	-2.194003	8.910722
O	7.611630	-4.298434	8.072730
O	6.559812	-0.917397	12.781904
O	5.407913	0.553490	14.829735
O	8.933333	1.455817	19.780234
H	8.502730	2.017995	20.481283
H	9.820538	1.847447	19.628011
O	6.506771	0.060254	9.317089
H	6.776173	0.880419	8.853008
H	6.764031	-0.692121	8.716702
N	5.991734	0.692668	19.653073
N	10.282056	0.057882	15.424478
N	6.554901	2.892721	13.400442
N	6.278111	-2.699102	10.921370
N	9.489786	2.611081	14.041940
C	6.023688	2.465397	21.306532
C	5.583922	1.067934	20.872327
C	4.825855	0.217090	21.676881
H	4.500316	0.570775	22.655845
C	4.522434	-1.053383	21.191525
H	3.934376	-1.747893	21.794504
C	4.972735	-1.442016	19.928871
H	4.738807	-2.434154	19.546272
C	5.711383	-0.531391	19.168678
C	6.261403	-0.749441	17.790463
C	6.175507	-1.995070	17.178130
H	5.678422	-2.797999	17.713356
C	6.775350	-2.303411	15.929582
C	6.496647	-3.638531	15.326517
C	5.307542	-4.353858	15.648218
H	4.584876	-3.919299	16.338847
C	5.028339	-5.562504	15.057426
H	4.107160	-6.093679	15.308050
C	5.915864	-6.135349	14.109739
C	5.651130	-7.370365	13.470342
H	4.742482	-7.917791	13.730711
C	6.529175	-7.881072	12.536619
H	6.315062	-8.835159	12.051366
C	7.714681	-7.183234	12.210917
H	8.406131	-7.597183	11.475454
C	8.003254	-5.984758	12.824956
H	8.923856	-5.457676	12.582384
C	7.117215	-5.422744	13.779080
C	7.376230	-4.178359	14.401725
H	8.286760	-3.632104	14.154088
C	9.993784	6.273402	19.206916
H	9.004117	6.040415	19.600736
C	10.623971	7.484222	19.565802
C	10.005594	8.421272	20.434913
H	9.017020	8.193894	20.838458
C	10.644351	9.595275	20.765506
H	10.163400	10.309795	21.435293
C	11.927253	9.881752	20.243396
H	12.422063	10.815472	20.516030
C	12.555933	8.991748	19.398437
H	13.547691	9.215663	19.000576
C	11.927907	7.775170	19.038624
C	12.539356	6.829961	18.173169
H	13.523786	7.055977	17.758188
C	11.909963	5.651140	17.852929
H	12.390126	4.957150	17.163033
C	10.618445	5.355737	18.373569
C	9.899332	4.101083	18.049613
C	10.634137	2.961578	17.599107
H	11.719678	3.000405	17.648717
C	10.044375	1.878963	16.943066
C	10.872008	0.765377	16.407301
C	12.133755	0.453245	16.917116
H	12.563550	1.034294	17.731512
C	12.816953	-0.635273	16.381327
H	13.799611	-0.918230	16.761709
C	12.236855	-1.339272	15.337601
H	12.783187	-2.153122	14.866564
C	10.966589	-0.962251	14.866849
C	10.341735	-1.573812	13.667192
C	10.878608	-2.761705	13.151877
H	11.639943	-3.260507	13.741141
C	10.518756	-3.349897	11.925087
C	11.059740	-4.651005	11.483213
C	11.925610	-5.448563	12.287598
H	12.250422	-5.097084	13.266103
C	12.348157	-6.681926	11.856197
H	13.006773	-7.283819	12.485688
C	11.933504	-7.204126	10.601728
C	12.335012	-8.478107	10.135356
H	12.996750	-9.087423	10.754253
C	11.895828	-8.946548	8.913931
H	12.212410	-9.930585	8.563627
C	11.036802	-8.163056	8.108093
H	10.697906	-8.551465	7.146182
C	10.629219	-6.917022	8.530816
H	9.961236	-6.306704	7.919509
C	11.066460	-6.406532	9.782035
C	10.656417	-5.138735	10.244415
H	9.995700	-4.537220	9.621528
C	1.709081	4.169056	17.425934
H	1.707351	3.858770	16.379922
C	0.469024	4.457758	18.038018
C	-0.753204	4.400354	17.319567
H	-0.731019	4.133605	16.261042
C	-1.948454	4.672724	17.945974
H	-2.883698	4.629757	17.385322
C	-1.972258	5.012315	19.318875
H	-2.926093	5.228994	19.803241
C	-0.801651	5.076160	20.044826
H	-0.822853	5.342872	21.103530
C	0.444592	4.800040	19.431486
C	1.669779	4.835309	20.148375
H	1.656109	5.104440	21.206807
C	2.857964	4.524287	19.535666
H	3.791577	4.527651	20.097220
C	2.889514	4.189078	18.153368
C	4.179374	3.769810	17.558681
C	4.397684	3.889661	16.165800
H	3.619576	4.362332	15.574615
C	5.536765	3.431810	15.509458
C	5.676641	3.683564	14.041911
C	5.015282	4.739095	13.400254
H	4.337037	5.383952	13.955938
C	5.270935	4.980553	12.055481
H	4.763689	5.791822	11.530927
C	6.196469	4.181427	11.397079
H	6.413189	4.341356	10.342116
C	6.826758	3.151683	12.106483
C	7.814629	2.236535	11.477838
C	8.493938	2.617199	10.316045
H	8.346078	3.630540	9.952368
C	9.452856	1.809576	9.647865
C	10.354309	2.407683	8.638976
C	10.609148	3.807899	8.580814
H	10.162365	4.473823	9.318826
C	11.455335	4.326032	7.630913
H	11.655355	5.399111	7.602697
C	12.090738	3.486074	6.678235
C	12.958076	3.991025	5.680500
H	13.146391	5.065417	5.634029
C	13.556646	3.139383	4.775849
H	14.222167	3.540157	4.009426
C	13.314875	1.746996	4.829471
H	13.795890	1.088300	4.104761
C	12.476789	1.223326	5.788216
H	12.286176	0.149284	5.832115
C	11.845149	2.072197	6.735004
C	10.981195	1.565739	7.729391
H	10.789393	0.493885	7.781695
C	7.350377	-3.402109	8.871078
C	6.325781	-3.644420	9.973862
C	5.479729	-4.752468	10.008992
H	5.577346	-5.515944	9.236997
C	4.538090	-4.830183	11.032696
H	3.858793	-5.682028	11.091085
C	4.460837	-3.813510	11.985644
H	3.729919	-3.866185	12.790735
C	5.367025	-2.753181	11.910317
C	5.467333	-1.601474	12.859522
C	4.410686	-1.297873	13.708902
H	3.523143	-1.923802	13.673240
C	4.403405	-0.196036	14.601682
C	3.142150	0.073022	15.348016
C	1.868196	-0.169177	14.763284
H	1.805116	-0.489349	13.722346
C	0.715311	0.046188	15.481637
H	-0.258434	-0.115838	15.014146
C	0.763978	0.471856	16.835103
C	-0.404013	0.675690	17.609862
H	-1.380596	0.511767	17.149646
C	-0.312512	1.075422	18.925812
H	-1.219396	1.240711	19.509531
C	0.950494	1.281278	19.526573
H	1.007619	1.599349	20.568265
C	2.104844	1.100708	18.798506
H	3.077471	1.281604	19.255685
C	2.047041	0.703747	17.437042
C	3.211092	0.531920	16.653506
H	4.186617	0.740735	17.086234
C	10.513906	2.374996	13.199632
H	10.573345	1.365913	12.791280
C	11.443396	3.348323	12.845164
H	12.248861	3.101572	12.152371
C	11.314323	4.627364	13.384031
H	12.026474	5.414049	13.126837
C	10.259413	4.881434	14.257993
H	10.121052	5.863086	14.712890
C	9.374269	3.849726	14.559087
H	8.541787	4.001650	15.246980

Title:	CeHoHo
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35483
Program:	ADF 2019
Author:	Garay Ruiz, Diego
Formula:	C105H69CeHo2N5O18
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Type	Value	Units
Electrostatic Energy	-1235.5963	eV
Kinetic Energy	1073.3833	eV
Coulomb (Steric+OrbInt) Energy	63.9625	eV
XC Energy	-1263.0204	eV
Total Bonding Energy	-1361.2710	eV


Sum-of-Fragments:	0.00000000071226
Orthogonalized Fragments:	0.00014977740840
SCF:	0.00007230961302

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