HoHoHo

ATOM INFO

Atomic coordinates [Å] (optimized)

200
HoHoHo
Ho	7.665785	0.710555	14.611122
Ho	7.084117	2.382212	18.280462
Ho	8.105878	-1.007739	11.083374
O	6.900342	3.046742	20.504367
O	5.514362	3.050031	22.314120
O	6.731454	0.320731	17.281082
O	7.537396	-1.473144	15.362723
O	8.625308	4.093788	18.185444
O	8.763389	1.742661	16.702926
O	9.313751	-0.850144	13.120143
O	9.429705	-2.814901	11.164249
O	5.029487	3.329569	18.350465
O	6.519174	2.838702	16.035807
O	7.914281	1.111174	12.124480
O	9.517039	0.436680	9.980307
O	7.888929	-2.019867	8.976070
O	7.683715	-4.101316	8.072388
O	6.569282	-0.899256	12.866958
O	5.366892	0.570784	14.863369
O	8.898748	1.483157	19.792006
H	8.469591	2.059397	20.482783
H	9.788715	1.866764	19.636053
O	6.468558	0.106273	9.539898
H	6.740659	0.969371	9.162153
H	6.766453	-0.588232	8.886723
N	5.958690	0.740000	19.685513
N	10.280839	0.079031	15.372526
N	6.527934	2.915093	13.387657
N	6.313872	-2.630421	10.967869
N	9.437417	2.634810	14.024808
C	6.000128	2.537819	21.308122
C	5.554855	1.134331	20.899234
C	4.796967	0.296169	21.717593
H	4.472637	0.663840	22.691794
C	4.491820	-0.981394	21.251692
H	3.903968	-1.665866	21.866263
C	4.939860	-1.390141	19.994154
H	4.704814	-2.387593	19.625785
C	5.676652	-0.490776	19.219763
C	6.224191	-0.719910	17.842365
C	6.163019	-1.972604	17.240547
H	5.677026	-2.780822	17.778277
C	6.773816	-2.276227	15.996726
C	6.518744	-3.620724	15.401420
C	5.335834	-4.347773	15.720327
H	4.607136	-3.919992	16.408684
C	5.068490	-5.558160	15.127810
H	4.150777	-6.096867	15.374975
C	5.963345	-6.122660	14.182212
C	5.709229	-7.358076	13.539106
H	4.802952	-7.911698	13.794464
C	6.593834	-7.860737	12.607470
H	6.387406	-8.814520	12.118380
C	7.776164	-7.154280	12.288657
H	8.472508	-7.561126	11.553817
C	8.054278	-5.955666	12.906681
H	8.970889	-5.421238	12.666646
C	7.160611	-5.400699	13.857549
C	7.405723	-4.153144	14.479657
H	8.308433	-3.595908	14.228716
C	10.003583	6.246873	19.224365
H	9.010228	6.018268	19.611481
C	10.644211	7.446519	19.601905
C	10.031814	8.377378	20.481795
H	9.039796	8.153845	20.878985
C	10.680678	9.540519	20.830596
H	10.204354	10.250317	21.508660
C	11.968009	9.821782	20.316631
H	12.470795	10.746880	20.603692
C	12.591091	8.937446	19.461641
H	13.586320	9.157284	19.070231
C	11.952723	7.731939	19.083193
C	12.558167	6.792475	18.207327
H	13.546046	7.014672	17.798516
C	11.918948	5.623733	17.869783
H	12.395357	4.934281	17.172711
C	10.622775	5.334004	18.381769
C	9.892412	4.089382	18.042408
C	10.618343	2.945737	17.589869
H	11.704166	2.982019	17.633749
C	10.022343	1.865903	16.931861
C	10.861615	0.770154	16.370110
C	12.133893	0.462999	16.860750
H	12.559600	1.024430	17.691166
C	12.833696	-0.590226	16.284532
H	13.824690	-0.865734	16.648559
C	12.257768	-1.273999	15.221658
H	12.814109	-2.064481	14.723489
C	10.976848	-0.908077	14.783294
C	10.327928	-1.507067	13.573438
C	10.873089	-2.667005	13.021197
H	11.715144	-3.122062	13.529030
C	10.396484	-3.295837	11.845136
C	10.990443	-4.563939	11.357207
C	11.922150	-5.332533	12.112877
H	12.248592	-4.996261	13.096301
C	12.397004	-6.529301	11.633216
H	13.101115	-7.115018	12.227664
C	11.977919	-7.033122	10.373218
C	12.437505	-8.266498	9.853221
H	13.148342	-8.857865	10.433812
C	11.993364	-8.716771	8.627121
H	12.355075	-9.669109	8.235187
C	11.071937	-7.956881	7.868482
H	10.732041	-8.331741	6.901612
C	10.605948	-6.751277	8.343881
H	9.890800	-6.156980	7.771331
C	11.045457	-6.260880	9.602344
C	10.574821	-5.035694	10.117736
H	9.863936	-4.453923	9.532321
C	1.683586	4.162300	17.391741
H	1.693673	3.845282	16.347698
C	0.435656	4.436423	17.994677
C	-0.781423	4.354158	17.270051
H	-0.749176	4.078911	16.213974
C	-1.984246	4.613072	17.887694
H	-2.915575	4.550776	17.322363
C	-2.020909	4.963694	19.257450
H	-2.980636	5.169853	19.734729
C	-0.855509	5.051222	19.989368
H	-0.886811	5.326115	21.045732
C	0.398193	4.788951	19.385327
C	1.618399	4.846511	20.109342
H	1.594498	5.123290	21.165625
C	2.814496	4.546791	19.506349
H	3.744521	4.566120	20.073661
C	2.858774	4.203472	18.126450
C	4.156327	3.795142	17.541311
C	4.386972	3.927587	16.151106
H	3.616262	4.409073	15.556635
C	5.528610	3.467583	15.501161
C	5.680244	3.731408	14.036578
C	5.063429	4.818990	13.403486
H	4.404729	5.480993	13.963108
C	5.340556	5.068714	12.064986
H	4.872103	5.908276	11.548903
C	6.238901	4.241644	11.400534
H	6.474282	4.411596	10.351047
C	6.816163	3.176446	12.098781
C	7.764968	2.213157	11.472687
C	8.452455	2.535833	10.301845
H	8.329479	3.534113	9.889985
C	9.423160	1.677881	9.700458
C	10.358547	2.223386	8.689225
C	10.658987	3.611853	8.598143
H	10.222287	4.311127	9.311248
C	11.536979	4.075673	7.648378
H	11.774457	5.140121	7.594873
C	12.155190	3.189161	6.727398
C	13.053382	3.637432	5.729424
H	13.280870	4.702922	5.659081
C	13.631900	2.742496	4.854324
H	14.321317	3.099759	4.087467
C	13.338547	1.361417	4.938125
H	13.803806	0.668227	4.235641
C	12.469751	0.892329	5.897675
H	12.238056	-0.172386	5.964776
C	11.858388	1.786642	6.815422
C	10.965898	1.335893	7.811427
H	10.732638	0.273732	7.889349
C	7.402867	-3.231687	8.897884
C	6.378180	-3.538819	9.986807
C	5.548895	-4.660022	9.984604
H	5.654993	-5.393912	9.185426
C	4.613800	-4.791124	11.009610
H	3.951490	-5.657749	11.041160
C	4.519570	-3.809699	11.997885
H	3.793067	-3.904052	12.803324
C	5.404780	-2.730514	11.953538
C	5.484441	-1.599550	12.928677
C	4.417920	-1.321438	13.773452
H	3.543454	-1.965165	13.732066
C	4.380581	-0.207763	14.650252
C	3.114538	0.046914	15.391363
C	1.845112	-0.238418	14.816287
H	1.786384	-0.583505	13.783123
C	0.689706	-0.031742	15.533016
H	-0.281488	-0.225397	15.072339
C	0.732430	0.426467	16.876104
C	-0.437796	0.622915	17.649415
H	-1.411798	0.428249	17.195774
C	-0.351404	1.053049	18.956078
H	-1.260137	1.211505	19.538815
C	0.908478	1.298003	19.548892
H	0.961279	1.638619	20.583649
C	2.064645	1.126495	18.821660
H	3.034573	1.336937	19.272039
C	2.011531	0.699461	17.469119
C	3.177013	0.536542	16.686073
H	4.148877	0.777219	17.110615
C	10.444723	2.411136	13.158621
H	10.482869	1.414843	12.716982
C	11.382726	3.382126	12.819798
H	12.174010	3.145223	12.107400
C	11.279031	4.646114	13.398078
H	11.997609	5.430949	13.153346
C	10.239786	4.888225	14.294131
H	10.120572	5.858209	14.778565
C	9.345879	3.859531	14.578971
H	8.524973	4.001934	15.282641

Title:	HoHoHo
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35494
Program:	ADF 2019
Author:	Garay Ruiz, Diego
Formula:	C105H69Ho3N5O18
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Type	Value	Units
Electrostatic Energy	-1234.0056	eV
Kinetic Energy	1060.8003	eV
Coulomb (Steric+OrbInt) Energy	71.3995	eV
XC Energy	-1258.5258	eV
Total Bonding Energy	-1360.3315	eV


Sum-of-Fragments:	0.00000000071230
Orthogonalized Fragments:	0.00014598784529
SCF:	0.00007245085018

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