CeCeCe

ATOM INFO

Atomic coordinates [Å] (optimized)

200
CeCeCe
Ce	8.761281	10.928138	6.070723
Ce	9.292871	9.194929	2.387815
Ce	8.241639	12.664432	9.729923
O	9.518033	8.747756	0.068022
O	10.806728	8.903713	-1.804639
O	9.591301	11.405388	3.420657
O	8.934713	13.247790	5.423659
O	7.656478	7.477235	2.525843
O	7.567992	9.817366	4.025819
O	7.114222	12.537577	7.565506
O	6.880315	14.469065	9.544405
O	11.404066	8.296858	2.393051
O	9.930898	8.839783	4.713574
O	8.432273	10.478958	8.638881
O	6.891233	11.092872	10.862873
O	8.584727	13.791460	11.816132
O	8.857293	15.880873	12.683280
O	9.953756	12.520745	7.950877
O	11.137900	11.163893	5.810820
O	7.340987	10.108262	0.842773
H	7.770230	9.609757	0.100524
H	6.464178	9.689540	0.984451
O	9.946598	11.527683	11.403912
H	9.661292	10.690167	11.826925
H	9.684371	12.255590	12.028937
N	10.412478	11.037496	0.989738
N	6.113939	11.552399	5.325824
N	9.908708	8.740848	7.364370
N	10.209356	14.295994	9.833614
N	6.914981	8.902844	6.721772
C	10.372990	9.333970	-0.741782
C	10.817459	10.705983	-0.244923
C	11.582277	11.574684	-1.021967
H	11.897606	11.251534	-2.014649
C	11.905777	12.821469	-0.491369
H	12.504198	13.529032	-1.068183
C	11.459369	13.168288	0.783301
H	11.707331	14.143159	1.198821
C	10.705993	12.243089	1.513831
C	10.161839	12.441759	2.897736
C	10.303023	13.672561	3.528994
H	10.831808	14.457029	2.997545
C	9.732509	14.009952	4.783860
C	10.068419	15.334545	5.378896
C	11.280482	16.004843	5.045423
H	11.980443	15.543318	4.348890
C	11.610936	17.200777	5.635421
H	12.549430	17.696809	5.377203
C	10.755084	17.805026	6.593057
C	11.072595	19.028482	7.230676
H	11.998000	19.542207	6.960795
C	10.224072	19.570265	8.174196
H	10.478260	20.515739	8.657062
C	9.017778	18.915653	8.513528
H	8.350450	19.354186	9.257012
C	8.677995	17.729199	7.902316
H	7.742710	17.234265	8.157107
C	9.531413	17.137330	6.936271
C	9.219465	15.905061	6.314422
H	8.292553	15.391539	6.572388
C	6.249382	5.295063	1.584254
H	7.240707	5.501636	1.180582
C	5.597162	4.089711	1.247742
C	6.194505	3.128520	0.390152
H	7.185161	3.331256	-0.021366
C	5.533394	1.961198	0.080226
H	5.998461	1.228275	-0.580836
C	4.248392	1.705178	0.612590
H	3.735843	0.776421	0.356423
C	3.640106	2.618900	1.447486
H	2.646810	2.418507	1.853941
C	4.291241	3.829089	1.785569
C	3.702530	4.797508	2.641412
H	2.717649	4.594438	3.067038
C	4.354141	5.968848	2.941840
H	3.890750	6.677104	3.628372
C	5.647074	6.237927	2.407629
C	6.385032	7.482525	2.712263
C	5.684137	8.628347	3.181241
H	4.597485	8.597078	3.169160
C	6.296368	9.715376	3.814509
C	5.489961	10.830335	4.371034
C	4.204379	11.132490	3.914931
H	3.741736	10.543297	3.124695
C	3.536864	12.220439	4.471309
H	2.535789	12.490931	4.132152
C	4.155998	12.940629	5.482495
H	3.624816	13.754318	5.971602
C	5.447856	12.576956	5.900954
C	6.117472	13.211164	7.062539
C	5.632557	14.431237	7.548861
H	4.867529	14.930861	6.964169
C	6.050255	15.052285	8.741548
C	5.573403	16.390393	9.141055
C	4.789979	17.222005	8.288024
H	4.486043	16.871485	7.302260
C	4.434973	18.490779	8.675508
H	3.844274	19.120014	8.006600
C	4.837055	19.015241	9.933123
C	4.506906	20.325028	10.354218
H	3.911643	20.961400	9.696249
C	4.931227	20.793670	11.580739
H	4.669868	21.805361	11.896126
C	5.703418	19.974356	12.437359
H	6.030951	20.362977	13.403135
C	6.040466	18.693435	12.059288
H	6.641361	18.054911	12.710115
C	5.617478	18.182323	10.803276
C	5.961488	16.880361	10.383969
H	6.559426	16.253236	11.043968
C	14.815005	7.702178	3.367915
H	14.787121	8.036653	4.406145
C	16.076226	7.480113	2.772550
C	17.285812	7.631356	3.499244
H	17.236334	7.917893	4.551678
C	18.502128	7.423351	2.888691
H	19.427089	7.537820	3.456419
C	18.561573	7.057486	1.523815
H	19.531950	6.891995	1.052320
C	17.403979	6.903419	0.789934
H	17.452321	6.615963	-0.262507
C	16.137137	7.110925	1.386942
C	14.922902	6.981659	0.661905
H	14.964154	6.691052	-0.390181
C	13.711576	7.225732	1.259043
H	12.785539	7.143898	0.690992
C	13.641910	7.587080	2.634439
C	12.327717	7.917459	3.215981
C	12.100605	7.811527	4.602972
H	12.895590	7.378651	5.203809
C	10.944618	8.227788	5.262174
C	10.798990	7.962313	6.712852
C	11.466504	6.906915	7.354902
H	12.160386	6.277429	6.800314
C	11.191472	6.641431	8.689473
H	11.696880	5.824745	9.207234
C	10.244877	7.419985	9.350397
H	10.010692	7.233710	10.397203
C	9.622865	8.460771	8.653880
C	8.636740	9.373666	9.283675
C	7.959648	9.012962	10.452978
H	8.105560	8.005371	10.833429
C	6.997607	9.833129	11.101726
C	6.088784	9.255368	12.114267
C	5.835193	7.856058	12.199835
H	6.291067	7.175039	11.481419
C	4.978976	7.356573	13.150631
H	4.780902	6.283850	13.199206
C	4.330109	8.215277	14.077229
C	3.450478	7.730252	15.074026
H	3.263233	6.656711	15.140643
C	2.838852	8.599795	15.952576
H	2.163818	8.214374	16.718547
C	3.079642	9.991098	15.872539
H	2.588513	10.664282	16.576876
C	3.929667	10.495594	14.913989
H	4.119821	11.568715	14.850081
C	4.574560	9.628011	13.993349
C	5.449982	10.114856	12.999335
H	5.641405	11.185591	12.927448
C	9.115810	14.991788	11.876173
C	10.155144	15.235019	10.788125
C	11.001703	16.342331	10.770290
H	10.899242	17.097109	11.550154
C	11.945878	16.433176	9.749832
H	12.621630	17.288291	9.700045
C	12.026809	15.427107	8.787161
H	12.755641	15.494278	7.981401
C	11.126229	14.359700	8.850582
C	11.041498	13.220544	7.885229
C	12.108105	12.956836	7.032673
H	12.984111	13.595555	7.103089
C	12.138613	11.908811	6.079590
C	13.391324	11.699172	5.305558
C	14.671535	11.989521	5.854784
H	14.753275	12.307887	6.894866
C	15.810783	11.820243	5.103515
H	16.790339	12.020148	5.543409
C	15.741415	11.389290	3.752412
C	16.894388	11.226514	2.946463
H	17.876227	11.430905	3.378274
C	16.782273	10.813236	1.636440
H	17.678396	10.679951	1.028511
C	15.512211	10.550894	1.073151
H	15.439585	10.220893	0.036111
C	14.372238	10.692859	1.831326
H	13.394808	10.470660	1.402915
C	14.452185	11.104670	3.187295
C	13.305010	11.238227	4.000914
H	12.325934	10.995144	3.594483
C	5.892694	9.132133	7.566693
H	5.831905	10.138853	7.982647
C	4.962977	8.155464	7.913568
H	4.157668	8.395110	8.609087
C	5.092470	6.881622	7.362506
H	4.380712	6.092404	7.612901
C	6.147829	6.634282	6.486569
H	6.285947	5.655968	6.024506
C	7.032761	7.669266	6.195667
H	7.868348	7.521510	5.509899

Title:	CeCeCe
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/35497
Program:	ADF 2019
Author:	Garay Ruiz, Diego
Formula:	C105H69Ce3N5O18
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Type	Value	Units
Electrostatic Energy	-1239.6091	eV
Kinetic Energy	1107.0348	eV
Coulomb (Steric+OrbInt) Energy	42.1135	eV
XC Energy	-1273.5328	eV
Total Bonding Energy	-1363.9937	eV


Sum-of-Fragments:	0.00000000071210
Orthogonalized Fragments:	0.00015483520268
SCF:	0.00007167803131

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