HoCeHo

ATOM INFO

Atomic coordinates [Å] (optimized)

200
HoCeHo
Ce	7.681766	0.739958	14.660626
Ho	7.148330	2.364685	18.295397
Ho	8.088279	-1.005647	11.099377
O	6.939628	2.956639	20.522241
O	5.544338	2.956440	22.323976
O	6.761675	0.304850	17.230329
O	7.606721	-1.568264	15.367633
O	8.665824	4.094790	18.275160
O	8.859518	1.784517	16.740319
O	9.344385	-0.780852	13.118733
O	9.405586	-2.816928	11.228017
O	5.107025	3.334447	18.350777
O	6.572380	2.823097	16.018517
O	7.874261	1.138437	12.078878
O	9.484013	0.428641	9.961366
O	7.909553	-2.030235	8.997572
O	7.738251	-4.117875	8.101942
O	6.543262	-0.926155	12.878699
O	5.277680	0.557184	14.838031
O	8.939789	1.408722	19.775815
H	8.519887	1.953540	20.495667
H	9.836888	1.783944	19.643218
O	6.444079	0.077532	9.539516
H	6.701992	0.945394	9.162689
H	6.758708	-0.610601	8.888455
N	5.957242	0.700867	19.640971
N	10.380106	0.192873	15.339837
N	6.581710	2.979691	13.371949
N	6.313301	-2.648108	10.970961
N	9.521336	2.755898	13.978798
C	6.017965	2.454725	21.307518
C	5.531239	1.081560	20.852114
C	4.712963	0.260273	21.626715
H	4.376974	0.617899	22.600630
C	4.361246	-0.988277	21.116158
H	3.720331	-1.658610	21.691916
C	4.829012	-1.384637	19.863032
H	4.552828	-2.357534	19.459971
C	5.635247	-0.503433	19.135767
C	6.213890	-0.734924	17.773629
C	6.136071	-1.988352	17.180821
H	5.611555	-2.772076	17.718113
C	6.787168	-2.340617	15.968789
C	6.516760	-3.681616	15.378692
C	5.328579	-4.400944	15.696663
H	4.601539	-3.970109	16.384578
C	5.054156	-5.609479	15.104152
H	4.133585	-6.143093	15.351664
C	5.945020	-6.179003	14.157478
C	5.682999	-7.412548	13.514358
H	4.773987	-7.961233	13.770665
C	6.563796	-7.919869	12.581481
H	6.351537	-8.872619	12.092814
C	7.749242	-7.219592	12.260416
H	8.441838	-7.630184	11.524145
C	8.035208	-6.022575	12.877942
H	8.953370	-5.491735	12.634898
C	7.146353	-5.464009	13.831551
C	7.400488	-4.220101	14.456036
H	8.306385	-3.667139	14.206265
C	9.991320	6.220323	19.428474
H	9.004863	5.945551	19.802897
C	10.601603	7.413413	19.870959
C	9.967098	8.278462	20.800966
H	8.982063	8.007756	21.185985
C	10.586210	9.437397	21.212196
H	10.093000	10.096573	21.928233
C	11.864526	9.779949	20.713175
H	12.343518	10.701001	21.049681
C	12.508577	8.960186	19.810604
H	13.496668	9.227229	19.430670
C	11.901067	7.760889	19.367608
C	12.528671	6.886942	18.441016
H	13.509174	7.157142	18.043592
C	11.919468	5.722124	18.040623
H	12.412779	5.085479	17.306094
C	10.632083	5.371003	18.536574
C	9.932602	4.128781	18.130943
C	10.688340	3.030512	17.616777
H	11.772281	3.105018	17.647411
C	10.123311	1.950214	16.935923
C	10.984131	0.907000	16.311897
C	12.301064	0.667552	16.712964
H	12.749307	1.243697	17.521051
C	13.023356	-0.334674	16.075045
H	14.052634	-0.549946	16.365866
C	12.417286	-1.045944	15.047251
H	12.983172	-1.797381	14.500954
C	11.089766	-0.755856	14.700857
C	10.395798	-1.403597	13.544711
C	10.930450	-2.575676	13.010857
H	11.803344	-2.999095	13.494393
C	10.403933	-3.260988	11.888826
C	10.988244	-4.544776	11.433748
C	11.901591	-5.306288	12.218255
H	12.212491	-4.953739	13.201300
C	12.368217	-6.518857	11.771158
H	13.055123	-7.101072	12.388745
C	11.960313	-7.044586	10.516421
C	12.412676	-8.294025	10.029253
H	13.109002	-8.880418	10.632073
C	11.979836	-8.765957	8.807311
H	12.336040	-9.730437	8.440835
C	11.077138	-8.012526	8.020211
H	10.745947	-8.404433	7.057067
C	10.618459	-6.791896	8.463266
H	9.917598	-6.202345	7.868586
C	11.046604	-6.279126	9.716717
C	10.581910	-5.038492	10.199863
H	9.884224	-4.462436	9.593167
C	1.772093	4.187145	17.383018
H	1.792640	3.883514	16.335111
C	0.518490	4.451184	17.978589
C	-0.692224	4.373061	17.243122
H	-0.650874	4.106634	16.185150
C	-1.900538	4.624724	17.853207
H	-2.827033	4.565554	17.279701
C	-1.948996	4.963268	19.225395
H	-2.912887	5.164575	19.696326
C	-0.789957	5.044414	19.968345
H	-0.830682	5.308832	21.027061
C	0.468763	4.788483	19.372661
C	1.682439	4.835978	20.108645
H	1.648760	5.099567	21.168042
C	2.883977	4.543286	19.513168
H	3.808763	4.555439	20.089184
C	2.940903	4.220612	18.128596
C	4.241919	3.822713	17.546420
C	4.484805	3.991635	16.161433
H	3.730402	4.513315	15.579859
C	5.609909	3.515632	15.498041
C	5.769603	3.815139	14.043545
C	5.187600	4.935060	13.434551
H	4.557877	5.611250	14.010538
C	5.461207	5.195026	12.096907
H	5.021169	6.060748	11.599516
C	6.316694	4.341947	11.407046
H	6.544225	4.519360	10.356997
C	6.860535	3.244030	12.079524
C	7.759335	2.247714	11.430972
C	8.439634	2.544562	10.249491
H	8.333041	3.541040	9.829062
C	9.387424	1.661397	9.647421
C	10.298039	2.170160	8.594764
C	10.602785	3.552955	8.448072
H	10.191845	4.278975	9.149651
C	11.453306	3.979722	7.456759
H	11.694422	5.040369	7.360759
C	12.037472	3.059650	6.546508
C	12.905211	3.469200	5.505880
H	13.135974	4.530332	5.393061
C	13.450150	2.542317	4.642514
H	14.116143	2.869781	3.842367
C	13.152227	1.166651	4.781310
H	13.590560	0.447826	4.087309
C	12.312742	0.734824	5.783507
H	12.077353	-0.325538	5.893149
C	11.736232	1.662758	6.690390
C	10.873377	1.250572	7.728264
H	10.636449	0.193149	7.848173
C	7.436222	-3.247274	8.919008
C	6.398676	-3.559047	9.993797
C	5.579428	-4.687395	9.983610
H	5.703187	-5.423039	9.188640
C	4.631583	-4.823782	10.996289
H	3.977095	-5.696498	11.021967
C	4.515845	-3.840725	11.980349
H	3.780747	-3.940167	12.777345
C	5.391956	-2.753581	11.944866
C	5.450895	-1.620955	12.918880
C	4.364579	-1.342535	13.738906
H	3.495957	-1.992946	13.678407
C	4.300709	-0.231557	14.619001
C	3.033817	0.008729	15.361478
C	1.763605	-0.306032	14.803975
H	1.700236	-0.674074	13.779042
C	0.611682	-0.096251	15.525573
H	-0.360928	-0.310772	15.077324
C	0.659550	0.393401	16.857475
C	-0.506652	0.595742	17.635552
H	-1.482195	0.382757	17.193554
C	-0.414337	1.052683	18.932694
H	-1.320004	1.213922	19.519418
C	0.847892	1.319183	19.511573
H	0.905268	1.678150	20.539857
C	1.999954	1.143974	18.778983
H	2.971712	1.368202	19.218875
C	1.940275	0.691263	17.435071
C	3.100759	0.524635	16.646311
H	4.073670	0.784436	17.058400
C	10.490027	2.540097	13.068845
H	10.511382	1.546216	12.619123
C	11.412796	3.514910	12.699234
H	12.173070	3.286299	11.951242
C	11.335114	4.772060	13.296463
H	12.043179	5.559270	13.029781
C	10.336196	5.005144	14.240121
H	10.238604	5.970349	14.738730
C	9.453655	3.973680	14.549688
H	8.660427	4.111610	15.286171

Title:	HoCeHo
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35501
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	-1236.3522	eV
Kinetic Energy	1080.4237	eV
Coulomb (Steric+OrbInt) Energy	58.2807	eV
XC Energy	-1264.2289	eV
Total Bonding Energy	-1361.8768	eV


Sum-of-Fragments:	0.00000000071218
Orthogonalized Fragments:	0.00014934569328
SCF:	0.00007209667028

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