/Camphor-based/LOYMAN Cu-i

JOB |

Atomic coordinates [Å]

409
/Camphor-based/LOYMAN Cu-i_LOYMAN
Cu	-0.000997	-0.005244	-0.000968
C	1.502125	0.041353	-1.225820
N	-0.405748	1.985737	0.285281
N	-2.016981	-0.001137	0.000075
C	0.511829	2.954627	0.293817
C	0.173517	4.291283	0.196341
C	-1.163728	4.633039	0.068495
C	-2.118300	3.632281	0.048323
C	-1.717135	2.309417	0.162848
C	-2.634642	1.166532	0.193241
C	-3.991321	1.203009	0.485517
C	-4.667083	-0.003116	0.608212
C	-3.985091	-1.204929	0.501634
C	-2.627716	-1.166614	0.207768
N	2.435863	0.011561	-1.922570
H	1.540293	2.637448	0.382801
H	0.948568	5.042638	0.218301
H	-1.460311	5.667865	-0.024254
H	-3.164022	3.873373	-0.066507
H	-4.506888	2.138376	0.639677
H	-4.493822	-2.140286	0.676144
H	-5.721952	-0.004612	0.841132
C	-1.152617	-4.632132	0.192348
C	0.187791	-4.285781	0.226143
C	0.527202	-2.944356	0.226855
H	-1.452110	-5.670787	0.176253
H	0.964209	-5.035688	0.239652
C	-2.109472	-3.633554	0.165345
N	-0.392117	-1.981006	0.228769
C	-1.706646	-2.306644	0.187152
H	-3.158556	-3.881564	0.120434
H	1.558389	-2.623469	0.235147
H	2.158785	0.636456	1.749655
C	1.750678	-0.133156	2.398361
H	2.080546	-1.110866	2.058772
C	0.295227	-0.007333	2.545778
H	2.204958	0.024909	3.386271
H	-0.109125	0.994367	2.512570
H	0.892558	-2.584805	3.198137
C	-0.567771	-0.992265	3.059568
C	-0.137670	-2.306661	3.356127
H	-2.256922	0.344438	3.062977
C	-1.921185	-0.656970	3.292595
C	-1.025524	-3.230638	3.853149
H	-0.690629	-4.233336	4.078239
C	-2.801464	-1.590617	3.789975
C	-2.359376	-2.880832	4.065459
H	-3.834928	-1.324239	3.959196
H	-3.052006	-3.616445	4.450514
O	3.479967	-2.718851	1.199912
N	5.563480	-2.208131	-2.452170
C	5.270383	-4.253363	1.892608
C	4.570611	-3.245080	0.980192
C	5.409733	-3.125547	-0.179935
C	6.582462	-4.045527	0.077199
C	6.026203	-5.474359	-0.073633
C	5.079994	-5.591648	1.134918
C	6.749850	-3.910581	1.608094
C	4.788920	-4.274823	3.327853
C	7.767170	-4.871644	2.218090
C	7.131672	-2.492810	2.035325
C	5.031315	-2.354043	-1.240071
C	6.718609	-2.938729	-2.912344
C	5.026100	-1.251299	-3.387799
H	7.484304	-3.848415	-0.494513
H	5.496762	-5.593319	-1.019292
H	6.822542	-6.217581	-0.040659
H	4.038234	-5.711899	0.831470
H	5.335626	-6.432873	1.779220
H	3.716992	-4.460035	3.352298
H	5.292825	-5.056981	3.891929
H	4.978867	-3.317106	3.806158
H	7.521024	-5.912915	2.042696
H	8.751960	-4.678428	1.796392
H	7.825238	-4.716358	3.293546
H	6.399745	-1.763957	1.695306
H	7.198886	-2.431626	3.119522
H	8.103263	-2.229430	1.621432
H	4.137033	-1.762912	-1.072831
H	7.646605	-2.462668	-2.584278
H	6.691186	-3.961227	-2.543442
H	6.712191	-2.962231	-4.000883
H	4.652657	-1.763696	-4.278022
H	4.211532	-0.692970	-2.932938
H	5.806347	-0.553799	-3.700037
O	-2.199516	2.628479	2.866980
N	-5.819781	4.007617	4.563967
C	-1.001676	4.117486	4.414164
C	-2.218942	3.441921	3.790271
C	-3.360501	3.970895	4.491924
C	-2.789860	4.916788	5.523593
C	-2.311552	6.144456	4.725083
C	-1.128330	5.580296	3.919415
C	-1.462535	4.214935	5.887670
C	0.332096	3.469572	4.111703
C	-0.548237	5.029772	6.798708
C	-1.684340	2.851520	6.544237
C	-4.622242	3.633456	4.106847
C	-5.999868	4.880330	5.699677
C	-7.032531	3.462813	4.007125
H	-3.423160	5.150844	6.373690
H	-3.093463	6.526652	4.069318
H	-2.003847	6.951591	5.387910
H	-1.313277	5.609816	2.843736
H	-0.203528	6.124439	4.108348
H	0.479372	3.422013	3.033838
H	1.145039	4.046179	4.547289
H	0.360019	2.457696	4.509787
H	-0.256291	5.976909	6.359977
H	-1.054859	5.229418	7.741222
H	0.355557	4.464311	7.014421
H	-2.303425	2.206594	5.925039
H	-0.732311	2.353083	6.711444
H	-2.174097	2.978585	7.507817
H	-4.664764	2.935050	3.276579
H	-5.806050	4.351605	6.637015
H	-5.332424	5.736757	5.631198
H	-7.026404	5.240495	5.709430
H	-7.671639	4.270266	3.642742
H	-6.820492	2.796748	3.173163
H	-7.585276	2.908635	4.770286
O	-2.555875	-1.332367	-2.565241
N	-1.031018	2.582417	-3.213598
C	-4.559738	-0.645300	-3.813571
C	-3.176728	-0.471080	-3.185432
C	-2.805300	0.898033	-3.436015
C	-3.993891	1.507475	-4.142311
C	-5.107724	1.604440	-3.081967
C	-5.482312	0.131401	-2.844895
C	-4.456912	0.319944	-5.017769
C	-4.967326	-2.081495	-4.058346
C	-5.763954	0.563125	-5.768145
C	-3.403390	-0.101341	-6.043368
C	-1.566711	1.362327	-3.115892
C	-1.787096	3.760558	-3.556178
C	0.400980	2.748091	-3.153533
H	-3.810185	2.429177	-4.685212
H	-4.738788	2.077151	-2.170138
H	-5.953770	2.186292	-3.445887
H	-5.307267	-0.178706	-1.813726
H	-6.528422	-0.070140	-3.074973
H	-4.862886	-2.651032	-3.136904
H	-5.999933	-2.142538	-4.394889
H	-4.323484	-2.536908	-4.807337
H	-6.580981	0.840760	-5.112168
H	-5.623626	1.361943	-6.493956
H	-6.052948	-0.336513	-6.307318
H	-2.462309	-0.360249	-5.564610
H	-3.750243	-0.964668	-6.606801
H	-3.224190	0.710743	-6.745182
H	-0.890020	0.611962	-2.713964
H	-1.857147	3.900589	-4.639091
H	-2.788982	3.690737	-3.139986
H	-1.287886	4.628856	-3.124654
H	0.638878	3.713472	-2.707790
H	0.848424	1.957339	-2.555450
H	0.836916	2.704718	-4.157080
O	0.510253	5.934110	-2.386361
N	1.688987	6.007369	-6.431431
C	1.296159	8.256598	-2.183311
C	0.984577	6.945939	-2.895880
C	1.404915	7.138624	-4.263298
C	1.943382	8.547590	-4.322249
C	3.286000	8.509603	-3.566755
C	2.844620	8.256922	-2.113735
C	1.013346	9.268012	-3.318862
C	0.617438	8.445063	-0.843827
C	1.414945	10.708748	-3.015223
C	-0.447194	9.276753	-3.770386
C	1.295635	6.122175	-5.158367
C	2.418405	7.034110	-7.132971
C	1.290301	4.873616	-7.228436
H	1.989838	9.004741	-5.306601
H	3.928960	7.711182	-3.938499
H	3.825084	9.450626	-3.670608
H	3.209431	7.303269	-1.731263
H	3.192369	9.035692	-1.435143
H	0.987327	7.703047	-0.139338
H	0.827231	9.435710	-0.446033
H	-0.459226	8.314348	-0.928189
H	2.403083	10.786020	-2.576021
H	1.401092	11.291751	-3.934040
H	0.701813	11.152353	-2.323549
H	-0.805616	8.273398	-3.986141
H	-1.075358	9.701688	-2.990989
H	-0.556663	9.884928	-4.666552
H	0.810955	5.236463	-4.763085
H	1.746537	7.789895	-7.549562
H	3.123055	7.515396	-6.459364
H	2.974211	6.576620	-7.950175
H	2.170151	4.384160	-7.652774
H	0.750552	4.154592	-6.617657
H	0.642050	5.193519	-8.048931
O	-7.495324	1.424974	1.434877
N	-9.453677	-0.899126	4.350931
C	-9.253225	0.785221	-0.165440
C	-8.554165	0.845796	1.190779
C	-9.354907	0.042686	2.074635
C	-10.499343	-0.465752	1.230388
C	-9.880806	-1.521933	0.293984
C	-8.990102	-0.669507	-0.628016
C	-10.732156	0.733094	0.282530
C	-8.827033	1.841403	-1.161907
C	-11.736910	0.466757	-0.835030
C	-11.185159	1.988880	1.028912
C	-8.965026	-0.147513	3.367033
C	-10.525118	-1.850644	4.201310
C	-8.903860	-0.828806	5.682644
H	-11.384624	-0.796146	1.767018
H	-9.301449	-2.255085	0.855468
H	-10.647835	-2.058446	-0.263656
H	-7.932510	-0.917879	-0.528239
H	-9.256038	-0.786111	-1.678468
H	-7.750996	1.785155	-1.315808
H	-9.327383	1.693287	-2.116608
H	-9.068260	2.833446	-0.787896
H	-11.451112	-0.365524	-1.468304
H	-12.711899	0.248115	-0.403596
H	-11.835274	1.350359	-1.462302
H	-10.477751	2.266495	1.806404
H	-11.282654	2.824249	0.338950
H	-12.155202	1.814910	1.490585
H	-8.087380	0.428908	3.644618
H	-11.476451	-1.428704	4.537525
H	-10.613524	-2.160792	3.165289
H	-10.293146	-2.727140	4.808137
H	-8.564944	-1.820632	5.989442
H	-8.065486	-0.137816	5.713193
H	-9.670204	-0.491632	6.385172
O	-4.814050	-5.565857	0.247849
N	-2.230688	-8.778033	1.178097
C	-4.816578	-6.337395	-2.087130
C	-4.463137	-6.379106	-0.604649
C	-3.592711	-7.519234	-0.441631
C	-3.424724	-8.088109	-1.828539
C	-2.551438	-7.064061	-2.580146
C	-3.496847	-5.860486	-2.742358
C	-4.829132	-7.846544	-2.424190
C	-6.031850	-5.504504	-2.432144
C	-4.943948	-8.180562	-3.908301
C	-5.924213	-8.616948	-1.683661
C	-3.099346	-7.839255	0.783172
C	-1.584565	-9.693924	0.270833
C	-2.036001	-9.058909	2.579608
H	-3.073046	-9.112665	-1.898023
H	-1.662672	-6.806451	-2.001501
H	-2.205420	-7.456462	-3.535160
H	-3.117199	-4.960988	-2.253569
H	-3.671796	-5.614178	-3.789647
H	-5.913103	-4.500873	-2.029057
H	-6.160065	-5.434321	-3.509851
H	-6.927975	-5.939681	-1.995313
H	-4.184003	-7.692395	-4.507742
H	-4.842346	-9.255353	-4.047162
H	-5.921040	-7.881850	-4.282726
H	-5.968882	-8.340905	-0.632590
H	-6.894630	-8.414402	-2.131558
H	-5.737712	-9.686949	-1.752859
H	-3.464823	-7.207414	1.587181
H	-2.232062	-10.539765	0.022210
H	-1.304028	-9.179415	-0.645576
H	-0.682823	-10.078669	0.745088
H	-0.972443	-9.021227	2.824666
H	-2.563569	-8.327222	3.185516
H	-2.413735	-10.055242	2.825185
O	-8.304296	-4.051770	5.648588
N	-6.257791	-6.800241	8.100014
C	-7.452298	-5.272787	3.688450
C	-7.681200	-4.996320	5.170037
C	-6.973250	-6.040733	5.870394
C	-6.376681	-6.914521	4.792454
C	-5.218026	-6.096348	4.196179
C	-5.950725	-4.936980	3.499311
C	-7.453722	-6.818848	3.687369
C	-8.371569	-4.542203	2.735036
C	-7.052326	-7.457204	2.359416
C	-8.787556	-7.428058	4.121916
C	-6.917902	-6.030214	7.228436
C	-5.381988	-7.876646	7.706453
C	-6.490376	-6.678206	9.517943
H	-6.117576	-7.928353	5.084481
H	-4.538343	-5.747249	4.974658
H	-4.647721	-6.687781	3.481425
H	-5.717845	-3.969689	3.947647
H	-5.704094	-4.881064	2.439484
H	-8.283113	-3.469361	2.894717
H	-8.102990	-4.768093	1.705300
H	-9.407019	-4.829646	2.903959
H	-6.240419	-6.932211	1.867528
H	-6.753048	-8.491473	2.520889
H	-7.901890	-7.457319	1.679308
H	-9.138870	-6.999530	5.057948
H	-9.547675	-7.255642	3.362892
H	-8.678494	-8.503080	4.253174
H	-7.505311	-5.241082	7.687638
H	-5.941586	-8.795278	7.507925
H	-4.827274	-7.595223	6.815296
H	-4.675669	-8.069955	8.512591
H	-5.548001	-6.489534	10.038182
H	-7.172930	-5.856501	9.719286
H	-6.925706	-7.600228	9.911240
O	6.064184	4.775226	0.907725
N	6.802299	2.663908	4.481647
C	7.074602	2.900655	-0.329478
C	6.562016	3.654266	0.896519
C	6.842931	2.790595	2.022825
C	7.504817	1.567236	1.435174
C	8.912208	2.034079	1.013607
C	8.612962	2.981836	-0.162568
C	6.767017	1.441955	0.082858
C	6.564326	3.408628	-1.661090
C	7.336743	0.382568	-0.853900
C	5.272830	1.164215	0.250779
C	6.560140	3.210089	3.282665
C	7.502241	1.414727	4.654821
C	6.251383	3.243226	5.681826
H	7.489626	0.669263	2.045423
H	9.417681	2.551046	1.830143
H	9.538676	1.195420	0.711222
H	8.921499	4.007825	0.045232
H	9.109672	2.668856	-1.080972
H	6.771462	4.473815	-1.746417
H	7.051823	2.891245	-2.484571
H	5.489089	3.265676	-1.735579
H	8.399037	0.505995	-1.032555
H	7.167925	-0.604636	-0.429992
H	6.820446	0.438359	-1.807726
H	4.795332	1.927198	0.860996
H	4.775962	1.142174	-0.716063
H	5.120261	0.196778	0.725752
H	6.054715	4.170149	3.323658
H	6.836136	0.560608	4.504406
H	8.328431	1.349685	3.950932
H	7.902090	1.369506	5.666681
H	7.045237	3.424471	6.410493
H	5.766232	4.188960	5.453940
H	5.516115	2.568448	6.129481
O	0.059887	-8.009437	-4.286034
N	0.979105	-4.022415	-3.201948
C	2.245205	-8.668250	-3.370469
C	1.103270	-7.710750	-3.712903
C	1.548438	-6.409719	-3.275285
C	2.935824	-6.627487	-2.716550
C	3.833353	-6.914095	-3.935748
C	3.328081	-8.288586	-4.410890
C	2.784213	-8.023974	-2.072127
C	1.872423	-10.135254	-3.361479
C	4.082714	-8.630473	-1.546689
C	1.771516	-8.027642	-0.926870
C	0.762290	-5.314633	-3.458246
C	2.253117	-3.515458	-2.751350
C	-0.039931	-3.037711	-3.458799
H	3.310941	-5.852502	-2.055385
H	3.709237	-6.150388	-4.703439
H	4.886261	-6.945631	-3.656933
H	2.895764	-8.247570	-5.412003
H	4.119631	-9.037711	-4.425691
H	1.429247	-10.403107	-4.318707
H	2.748693	-10.757819	-3.193740
H	1.138026	-10.337185	-2.584950
H	4.844860	-8.718366	-2.312276
H	4.474984	-8.013240	-0.741335
H	3.889632	-9.624757	-1.149382
H	0.809440	-7.635066	-1.247522
H	1.627355	-9.040103	-0.557740
H	2.143736	-7.415933	-0.106932
H	-0.213674	-5.531480	-3.880184
H	2.440991	-3.785685	-1.711344
H	3.057068	-3.911711	-3.371334
H	2.244074	-2.430866	-2.822011
H	0.252246	-2.386542	-4.286947
H	-0.983129	-3.516197	-3.709461
H	-0.206906	-2.413113	-2.579521
O	-2.666649	7.492092	0.347104
N	-3.122337	9.621312	3.949284
C	-5.108475	7.198346	0.283916
C	-3.776117	7.718182	0.818047
C	-4.103990	8.465217	2.009341
C	-5.607171	8.384001	2.133445
C	-5.904717	6.937739	2.569610
C	-5.494553	6.122086	1.331328
C	-6.037459	8.379822	0.648749
C	-5.087155	6.707815	-1.147615
C	-7.525331	8.122046	0.423462
C	-5.673262	9.681449	-0.066652
C	-3.108614	8.996795	2.766534
C	-4.325233	9.853248	4.710065
C	-1.927068	10.234563	4.472936
H	-6.082753	9.148477	2.740983
H	-5.317095	6.661354	3.443695
H	-6.958292	6.808384	2.812441
H	-4.645508	5.467704	1.540510
H	-6.307607	5.499866	0.958749
H	-4.306179	5.959676	-1.269548
H	-6.044824	6.269449	-1.419122
H	-4.871080	7.529055	-1.826756
H	-7.845080	7.155767	0.797010
H	-8.110969	8.894850	0.918263
H	-7.748297	8.160698	-0.640642
H	-4.610544	9.897720	0.013099
H	-5.928834	9.620036	-1.122412
H	-6.227492	10.510999	0.368263
H	-2.118173	8.868542	2.341265
H	-4.852480	10.746872	4.364729
H	-4.986451	8.994533	4.627446
H	-4.059338	9.991718	5.756953
H	-1.735808	9.876574	5.487316
H	-1.073614	9.988312	3.846686
H	-2.035643	11.322038	4.505793

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cu1	N29	2.027163
Cu1	C2	1.939538
Cu1	N3	2.051772
Cu1	N4	2.015988
C2	N15	1.165425
N3	C9	1.356280
N3	C5	1.334454
N4	C10	1.335017
N4	C14	1.332092
C5	C6	1.382247
C5	H16	1.079935
C6	H17	1.079685
C6	C7	1.386133
C7	H18	1.080476
C7	C8	1.383160
C8	H19	1.079280
C8	C9	1.387090
C9	C10	1.465923
C10	C11	1.388284
C11	H20	1.079114
C11	C12	1.387965
C12	H22	1.080279
C12	C13	1.385939
C13	C14	1.389350
C13	H21	1.078960
C14	C30	1.465764
C23	C24	1.384845
C23	H26	1.081092
C23	C28	1.383278
C24	C25	1.383698
C24	H27	1.079522
C25	H32	1.079993
C25	N29	1.331613
C28	H31	1.078936
C28	C30	1.386879
N29	C30	1.354902
H33	C34	1.086128
C34	C36	1.468299
C34	H37	1.098782
C34	H35	1.086301
C36	C40	1.406711
C36	H38	1.080743
H39	C41	1.078747
C40	C41	1.414415
C40	C43	1.413667
C41	C44	1.374427
H42	C43	1.080862
C43	C46	1.376218
C44	H45	1.080844
C44	C47	1.395206
C46	H48	1.080574
C46	C47	1.391398
C47	H49	1.081263
O50	C53	1.230731
N51	C62	1.331793
N51	C64	1.442119
N51	C63	1.442171
C52	C59	1.514000
C52	C57	1.549629
C52	C58	1.545079
C52	C53	1.529320
C53	C54	1.436770
C54	C55	1.512539
C54	C62	1.364664
C55	C58	1.545920
C55	H65	1.085830
C55	C56	1.540693
C56	H67	1.089781
C56	C57	1.539371
C56	H66	1.090289
C57	H68	1.091698
C57	H69	1.090015
C58	C61	1.529179
C58	C60	1.526656
C59	H70	1.088086
C59	H71	1.088059
C59	H72	1.087234
C60	H73	1.084249
C60	H75	1.088160
C60	H74	1.088565
C61	H78	1.088423
C61	H77	1.088000
C61	H76	1.087454
C62	H79	1.084963
C63	H82	1.088812
C63	H80	1.093361
C63	H81	1.087356
C64	H85	1.092147
C64	H84	1.087268
C64	H83	1.092935
O86	C89	1.230663
N87	C99	1.443571
N87	C100	1.441405
N87	C98	1.335311
C88	C95	1.513348
C88	C94	1.546967
C88	C93	1.549397
C88	C89	1.525571
C89	C90	1.440586
C90	C91	1.511518
C90	C98	1.361668
C91	C92	1.540638
C91	H101	1.085595
C91	C94	1.544973
C92	H102	1.089718
C92	H103	1.088802
C92	C93	1.538633
C93	H105	1.089516
C93	H104	1.091862
C94	C97	1.529437
C94	C96	1.526398
C95	H107	1.087698
C95	H108	1.087724
C95	H106	1.088919
C96	H111	1.087714
C96	H109	1.083875
C96	H110	1.088511
C97	H113	1.087546
C97	H114	1.088345
C97	H112	1.087475
C98	H115	1.085783
C99	H117	1.087951
C99	H116	1.093489
C99	H118	1.087929
C100	H120	1.088162
C100	H121	1.093186
C100	H119	1.092344
O122	C125	1.229598
N123	C135	1.441191
N123	C136	1.442801
N123	C134	1.336089
C124	C125	1.528930
C124	C131	1.512845
C124	C130	1.546726
C124	C129	1.546849
C125	C126	1.440563
C126	C127	1.510967
C126	C134	1.360937
C127	H137	1.085368
C127	C128	1.540894
C127	C130	1.546300
C128	H138	1.091330
C128	C129	1.538299
C128	H139	1.089396
C129	H140	1.090925
C129	H141	1.089909
C130	C133	1.529458
C130	C132	1.526617
C131	H142	1.088272
C131	H143	1.087780
C131	H144	1.087622
C132	H146	1.088395
C132	H145	1.083937
C132	H147	1.087922
C133	H148	1.087141
C133	H150	1.088180
C133	H149	1.087703
C134	H151	1.087430
C135	H154	1.090580
C135	H152	1.094174
C135	H153	1.087137
C136	H155	1.089607
C136	H156	1.087749
C136	H157	1.095001
O158	C161	1.228166
N159	C171	1.441668
N159	C170	1.337385
N159	C172	1.442069
C160	C161	1.524029
C160	C167	1.513406
C160	C166	1.546744
C160	C165	1.550023
C161	C162	1.443483
C162	C163	1.509506
C162	C170	1.358771
C163	H173	1.086321
C163	C164	1.541051
C163	C166	1.546208
C164	H175	1.089459
C164	C165	1.539458
C164	H174	1.090444
C165	H176	1.090333
C165	H177	1.089908
C166	C169	1.528767
C166	C168	1.526171
C167	H180	1.087846
C167	H179	1.087950
C167	H178	1.087985
C168	H182	1.088260
C168	H181	1.084106
C168	H183	1.088005
C169	H185	1.087483
C169	H184	1.087078
C169	H186	1.088565
C170	H187	1.084273
C171	H190	1.089055
C171	H189	1.087159
C171	H188	1.093694
C172	H192	1.086911
C172	H193	1.093517
C172	H191	1.092596
O194	C197	1.231331
N195	C207	1.440749
N195	C208	1.442464
N195	C206	1.331074
C196	C202	1.546167
C196	C203	1.513310
C196	C197	1.526985
C196	C201	1.549014
C197	C198	1.437837
C198	C206	1.363259
C198	C199	1.510297
C199	H209	1.086671
C199	C200	1.541090
C199	C202	1.545920
C200	C201	1.539502
C200	H210	1.090152
C200	H211	1.089560
C201	H212	1.090938
C201	H213	1.089848
C202	C204	1.526239
C202	C205	1.529476
C203	H214	1.088442
C203	H216	1.087301
C203	H215	1.087999
C204	H219	1.088071
C204	H218	1.088367
C204	H217	1.084162
C205	H220	1.087194
C205	H222	1.088297
C205	H221	1.087839
C206	H223	1.086083
C207	H224	1.093667
C207	H225	1.085056
C207	H226	1.091007
C208	H227	1.092112
C208	H229	1.092939
C208	H228	1.086863
O230	C233	1.229336
N231	C242	1.338595
N231	C244	1.442577
N231	C243	1.442033
C232	C233	1.524602
C232	C237	1.548695
C232	C238	1.546382
C232	C239	1.513152
C233	C234	1.443644
C234	C242	1.358663
C234	C235	1.508427
C235	H245	1.085459
C235	C236	1.541498
C235	C238	1.544511
C236	H247	1.088925
C236	C237	1.539059
C236	H246	1.091374
C237	H249	1.089995
C237	H248	1.091853
C238	C240	1.525561
C238	C241	1.530068
C239	H251	1.087574
C239	H252	1.087769
C239	H250	1.088051
C240	H254	1.088476
C240	H255	1.088178
C240	H253	1.084045
C241	H257	1.087817
C241	H256	1.087633
C241	H258	1.088335
C242	H259	1.085922
C243	H262	1.089075
C243	H261	1.087762
C243	H260	1.093852
C244	H264	1.086655
C244	H265	1.093467
C244	H263	1.092076
O266	C269	1.228590
N267	C280	1.442051
N267	C279	1.442418
N267	C278	1.337287
C268	C269	1.524444
C268	C274	1.546062
C268	C275	1.512551
C268	C273	1.550246
C269	C270	1.443084
C270	C278	1.359210
C270	C271	1.510415
C271	H281	1.086403
C271	C272	1.538646
C271	C274	1.546087
C272	H282	1.090811
C272	C273	1.538378
C272	H283	1.088997
C273	H285	1.089581
C273	H284	1.091279
C274	C276	1.527114
C274	C277	1.529405
C275	H288	1.087803
C275	H286	1.088261
C275	H287	1.087896
C276	H290	1.088739
C276	H289	1.084788
C276	H291	1.088258
C277	H292	1.087756
C277	H293	1.087946
C277	H294	1.088483
C278	H295	1.085654
C279	H297	1.086769
C279	H298	1.089088
C279	H296	1.093823
C280	H299	1.092848
C280	H301	1.092849
C280	H300	1.087023
O302	C305	1.226586
N303	C314	1.339594
N303	C316	1.442064
N303	C315	1.442346
C304	C309	1.549516
C304	C311	1.513806
C304	C305	1.527659
C304	C310	1.546750
C305	C306	1.446861
C306	C314	1.357624
C306	C307	1.509978
C307	C308	1.541561
C307	C310	1.545575
C307	H317	1.085813
C308	C309	1.539863
C308	H319	1.089609
C308	H318	1.090637
C309	H320	1.091343
C309	H321	1.090020
C310	C313	1.529030
C310	C312	1.524600
C311	H322	1.088489
C311	H324	1.087253
C311	H323	1.087869
C312	H327	1.086029
C312	H325	1.084260
C312	H326	1.087552
C313	H328	1.087434
C313	H329	1.087266
C313	H330	1.088490
C314	H331	1.085749
C315	H332	1.093545
C315	H334	1.088937
C315	H333	1.087327
C316	H337	1.093773
C316	H335	1.092707
C316	H336	1.087068
O338	C341	1.227331
N339	C350	1.335112
N339	C352	1.440156
N339	C351	1.443312
C340	C347	1.513654
C340	C341	1.529079
C340	C346	1.546387
C340	C345	1.548948
C341	C342	1.443040
C342	C343	1.511439
C342	C350	1.360411
C343	C344	1.540826
C343	H353	1.085566
C343	C346	1.545459
C344	H355	1.089655
C344	H354	1.089955
C344	C345	1.539573
C345	H357	1.089935
C345	H356	1.091241
C346	C349	1.528785
C346	C348	1.526444
C347	H359	1.087921
C347	H358	1.088318
C347	H360	1.087710
C348	H362	1.087864
C348	H361	1.083843
C348	H363	1.087995
C349	H364	1.087439
C349	H366	1.088593
C349	H365	1.087252
C350	H367	1.085154
C351	H370	1.086929
C351	H368	1.090840
C351	H369	1.089832
C352	H371	1.093260
C352	H372	1.086924
C352	H373	1.091390
O374	C377	1.226305
N375	C388	1.441859
N375	C386	1.337575
N375	C387	1.442061
C376	C377	1.526664
C376	C383	1.513392
C376	C382	1.546609
C376	C381	1.550633
C377	C378	1.443864
C378	C386	1.358930
C378	C379	1.510480
C379	C380	1.539626
C379	H389	1.086142
C379	C382	1.545797
C380	H390	1.088904
C380	H391	1.088908
C380	C381	1.538462
C381	H393	1.089509
C381	H392	1.092177
C382	C385	1.529271
C382	C384	1.526750
C383	H394	1.088349
C383	H396	1.087362
C383	H395	1.087663
C384	H397	1.084192
C384	H399	1.087899
C384	H398	1.088589
C385	H402	1.088336
C385	H401	1.087988
C385	H400	1.087429
C386	H403	1.085484
C387	H406	1.088967
C387	H405	1.086934
C387	H404	1.093531
C388	H409	1.093376
C388	H407	1.092567
C388	H408	1.086836

Total SCF energy

	Value	Units
Total Energy	-9171.45280254	Eh
Nuclear Repulsion	59498.03495475	Eh
Electronic Energy	-68669.48775729	Eh
One Electron Energy	-131212.62288823	Eh
Two Electron Energy	62543.13513094	Eh
Potential Energy	-18309.32083535	Eh
Kinetic Energy	9137.86803281	Eh
Virial Ratio	2.00367534

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-17.05283	16.46040	-0.59243
y	-5.36743	6.22385	0.85642
z	0.16365	6.02681	6.19046
μ [Debye]			15.95598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-9171.45280254	Eh
Final Single Point Energy	-9172.532965
Nuclear Repulsion	59498.03495475	Eh

Report data

This HTML file

Title:	/Camphor-based/LOYMAN Cu-i_LOYMAN
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330692
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C154H230CuN14O10
Calculation type:	Single point
Method:	DFT ( wB97X-D4 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results