/Camphor-based/JEMREZ Cu-i

JOB |

Atomic coordinates [Å]

439
/Camphor-based/JEMREZ Cu-i_JEMREZ
Cu	0.000000	-0.000000	0.000001
C	1.496370	0.019920	-1.232630
N	-0.405500	1.986440	0.285571
N	-2.016890	0.000000	0.000001
C	0.511860	2.954690	0.293984
C	0.173521	4.291260	0.196408
C	-1.163735	4.633011	0.068587
C	-2.118305	3.632225	0.048442
C	-1.717131	2.309340	0.163204
C	-2.634720	1.166610	0.193070
C	-3.991334	1.202928	0.485552
C	-4.667080	-0.003160	0.608250
C	-3.985080	-1.205020	0.501550
C	-2.627550	-1.166520	0.207641
N	2.439840	0.025660	-1.919340
H	1.540300	2.637430	0.382841
H	0.948570	5.042620	0.218251
H	-1.460297	5.667850	-0.024343
H	-3.164014	3.873342	-0.066539
H	-4.506815	2.138354	0.639730
H	-4.493900	-2.140310	0.676130
H	-5.721950	-0.004590	0.841170
C	-1.153010	-4.632640	0.192040
C	0.187590	-4.285450	0.223870
C	0.526840	-2.945250	0.228731
H	-1.452280	-5.670730	0.176970
H	0.964970	-5.034560	0.239540
C	-2.109430	-3.633640	0.165389
N	-0.391370	-1.980030	0.229469
C	-1.706340	-2.306530	0.186630
H	-3.158510	-3.881520	0.120580
H	1.557830	-2.624240	0.236770
H	2.158830	0.636580	1.749740
C	1.750730	-0.133290	2.398349
H	2.080560	-1.110790	2.058660
C	0.295070	-0.006880	2.545830
H	2.204980	0.024880	3.386290
H	-0.109120	0.994180	2.512650
H	0.892550	-2.584810	3.198140
C	-0.567690	-0.992390	3.059530
C	-0.137670	-2.306710	3.356090
H	-2.256920	0.344450	3.062980
C	-1.921150	-0.656980	3.292600
C	-1.025530	-3.230640	3.853150
H	-0.690630	-4.233330	4.078250
C	-2.801460	-1.590610	3.789980
C	-2.359380	-2.880830	4.065460
H	-3.834930	-1.324240	3.959200
H	-3.052010	-3.616450	4.450510
O	-2.629003	-2.570554	-2.597892
O	-4.943255	-4.057856	-1.533010
C	-6.047872	-3.901213	-3.713779
C	-5.268515	-3.427570	-2.509670
C	-4.939917	-1.959947	-2.768652
H	-5.408213	-1.350420	-1.992250
C	-5.591756	-1.729331	-4.146101
H	-5.766555	-0.682419	-4.384768
C	-4.721080	-2.463468	-5.172461
H	-3.672043	-2.178871	-5.091282
H	-5.043283	-2.237568	-6.187296
C	-4.950714	-3.941188	-4.810599
H	-5.297007	-4.531683	-5.657064
H	-4.045039	-4.413261	-4.426889
C	-6.849052	-2.622478	-4.066425
C	-7.826562	-2.212437	-2.961764
H	-8.729224	-2.814816	-3.026666
H	-8.109550	-1.168601	-3.081087
H	-7.410434	-2.357095	-1.967470
C	-7.627834	-2.698624	-5.377550
H	-8.502915	-3.331253	-5.251639
H	-7.038755	-3.103330	-6.192065
H	-7.966309	-1.703158	-5.657176
C	-6.804319	-5.198707	-3.537991
H	-7.524826	-5.118705	-2.727528
H	-6.119897	-6.008449	-3.294751
H	-7.331011	-5.458264	-4.452681
C	-3.446606	-1.678687	-2.727423
C	-3.025753	-0.266928	-2.859547
C	-1.665440	-0.019716	-3.064903
H	-0.994228	-0.862718	-3.140779
C	-1.189326	1.271804	-3.168260
H	-0.135038	1.441057	-3.323536
C	-2.066490	2.339097	-3.058279
H	-1.698249	3.350911	-3.127124
C	-3.418135	2.109192	-2.853079
H	-4.098144	2.941134	-2.752796
C	-3.898575	0.816772	-2.755562
H	-4.950387	0.662122	-2.578958
O	-5.281377	4.793843	-0.470223
O	-3.322983	6.955675	0.101123
C	-4.326449	7.445868	2.271836
C	-4.297060	7.121377	0.794686
C	-5.743491	7.003716	0.356312
H	-5.931784	7.798602	-0.371292
C	-6.496094	7.240816	1.679862
H	-7.544090	7.502680	1.551085
C	-6.262113	5.989782	2.537805
H	-6.496274	5.076324	1.990959
H	-6.889759	6.007475	3.427361
C	-4.765853	6.090602	2.884307
H	-4.593376	6.108039	3.959442
H	-4.189753	5.261376	2.469875
C	-5.615205	8.298321	2.380094
C	-5.530741	9.627246	1.629422
H	-4.934336	10.338139	2.197099
H	-6.527307	10.047896	1.509851
H	-5.080234	9.525952	0.647119
C	-6.051373	8.609365	3.811385
H	-5.381522	9.346461	4.247603
H	-6.055994	7.736793	4.453678
H	-7.053995	9.031498	3.798661
C	-3.036224	8.002759	2.834678
H	-2.806194	8.958417	2.369886
H	-2.216334	7.316831	2.632748
H	-3.119025	8.144212	3.909302
C	-6.087293	5.693863	-0.324116
C	-7.493691	5.546518	-0.762075
C	-8.003143	4.251811	-0.884050
H	-7.352726	3.419866	-0.657450
C	-9.312291	4.041444	-1.269892
H	-9.696987	3.036249	-1.350153
C	-10.129571	5.124295	-1.554648
H	-11.152876	4.964493	-1.858780
C	-9.629567	6.413592	-1.453528
H	-10.262382	7.256571	-1.686006
C	-8.322638	6.628925	-1.056123
H	-7.947112	7.638665	-1.004892
O	3.800926	-2.346130	0.780340
O	2.919415	-4.016926	-1.341779
C	4.815216	-4.148965	-2.869268
C	3.896935	-3.515656	-1.839532
C	4.506929	-2.165063	-1.504206
H	3.818830	-1.378314	-1.864623
C	5.804287	-2.195018	-2.326898
H	6.271778	-1.225296	-2.472805
C	6.724274	-3.236541	-1.672664
H	6.813735	-3.073528	-0.599788
H	7.726749	-3.190309	-2.094422
C	6.025303	-4.568328	-1.996598
H	6.665997	-5.249549	-2.554879
H	5.692049	-5.089470	-1.098374
C	5.347601	-2.906923	-3.620688
C	4.256501	-2.156803	-4.388500
H	4.061840	-2.653797	-5.336258
H	4.583246	-1.141716	-4.602070
H	3.318462	-2.109283	-3.842533
C	6.485436	-3.189155	-4.599815
H	6.110687	-3.755193	-5.449458
H	7.299135	-3.749556	-4.154807
H	6.882441	-2.246921	-4.971359
C	4.190214	-5.276836	-3.663763
H	3.361478	-4.905656	-4.262233
H	3.804219	-6.035720	-2.986260
H	4.925017	-5.734915	-4.321242
C	4.587353	-1.881641	-0.020066
C	5.686874	-0.978821	0.403623
C	6.450656	-1.324225	1.515983
H	6.207229	-2.225759	2.059312
C	7.526558	-0.542136	1.892371
H	8.133372	-0.831842	2.736369
C	7.826612	0.607746	1.181658
H	8.673087	1.212515	1.468092
C	7.033603	0.986444	0.110480
H	7.255925	1.893994	-0.429163
C	5.970101	0.196685	-0.285144
H	5.339763	0.497001	-1.107847
O	-3.151264	2.970742	3.199674
O	-5.152498	0.880333	3.968872
C	-5.643031	2.143582	6.007835
C	-4.788625	1.509777	4.931356
C	-3.343609	1.824729	5.298463
H	-2.823719	0.884427	5.494124
C	-3.517367	2.645818	6.591347
H	-2.616132	2.704819	7.198030
C	-4.080314	4.008811	6.174374
H	-3.478593	4.466433	5.389574
H	-4.098550	4.696614	7.017920
C	-5.496245	3.653718	5.686702
H	-6.269266	4.219539	6.204351
H	-5.611931	3.828947	4.616462
C	-4.736085	1.962370	7.251368
C	-4.498552	0.493954	7.611899
H	-5.354637	0.103238	8.156520
H	-3.624620	0.407098	8.253893
H	-4.354072	-0.130951	6.734568
C	-5.230687	2.673775	8.508875
H	-6.097451	2.154681	8.910613
H	-5.512985	3.704147	8.328172
H	-4.448080	2.659637	9.264427
C	-7.071763	1.645797	6.068614
H	-7.094396	0.582747	6.295880
H	-7.557269	1.798169	5.107007
H	-7.631145	2.181739	6.830962
C	-2.589325	2.541292	4.191283
C	-1.129400	2.702257	4.373555
C	-0.474938	3.612460	3.538200
H	-1.067670	4.179228	2.834671
C	0.893140	3.788018	3.610632
H	1.385457	4.488283	2.954081
C	1.629762	3.053778	4.526851
H	2.700155	3.181611	4.580706
C	0.992191	2.157030	5.370972
H	1.565218	1.590532	6.089012
C	-0.376586	1.978309	5.299616
H	-0.843974	1.259569	5.952875
O	3.724589	2.737133	1.275131
O	2.823735	5.697593	1.376654
C	4.089646	6.038353	-0.683859
C	3.819216	5.531011	0.715494
C	5.044288	4.727559	1.134269
H	5.546969	5.277031	1.931889
C	5.880874	4.766334	-0.162860
H	6.923860	4.493436	-0.013747
C	5.150433	3.912503	-1.206281
H	4.886989	2.931666	-0.816004
H	5.771664	3.761562	-2.087366
C	3.897134	4.747229	-1.520310
H	3.817515	5.000040	-2.576350
H	2.983790	4.226177	-1.232150
C	5.628078	6.207763	-0.661871
C	6.095017	7.299650	0.306192
H	6.035697	8.271773	-0.177663
H	7.132453	7.133478	0.589419
H	5.488152	7.346828	1.207105
C	6.257529	6.500453	-2.022627
H	5.978098	7.498569	-2.351212
H	5.955232	5.797089	-2.789222
H	7.341424	6.466404	-1.935117
C	3.235266	7.209921	-1.118272
H	3.446454	8.082094	-0.504364
H	2.181682	6.964191	-1.006817
H	3.429605	7.455339	-2.159029
C	4.707512	3.344720	1.659802
C	5.618384	2.771310	2.673681
C	5.191468	1.626894	3.351463
H	4.231278	1.209070	3.092502
C	5.976989	1.048500	4.327763
H	5.631347	0.167888	4.846486
C	7.210909	1.598686	4.637031
H	7.827820	1.152220	5.402111
C	7.657374	2.719700	3.954697
H	8.625641	3.138627	4.183933
C	6.870376	3.306070	2.981048
H	7.250430	4.167578	2.455736
O	-1.282679	-6.481034	4.034594
O	1.229163	-6.274409	5.766334
C	2.464032	-7.240087	3.893281
C	1.337173	-7.098879	4.891626
C	0.317716	-8.175314	4.546669
H	0.314640	-8.894785	5.368016
C	0.939813	-8.786414	3.272010
H	0.526416	-9.758692	3.010381
C	0.825353	-7.735570	2.161132
H	-0.188281	-7.350613	2.066924
H	1.107223	-8.159876	1.199535
C	1.803157	-6.641765	2.622763
H	2.565857	-6.418953	1.878818
H	1.286254	-5.710864	2.858364
C	2.448709	-8.760122	3.604684
C	2.837414	-9.610910	4.814527
H	3.914536	-9.575574	4.961337
H	2.556775	-10.648857	4.645466
H	2.373055	-9.271567	5.735619
C	3.338902	-9.191047	2.439487
H	4.383425	-9.136835	2.737003
H	3.209159	-8.576629	1.556461
H	3.117120	-10.223093	2.176291
C	3.767765	-6.586847	4.297028
H	4.181402	-7.078908	5.174231
H	3.594155	-5.542314	4.544492
H	4.488096	-6.641206	3.484670
C	-1.085099	-7.633814	4.375191
C	-2.216248	-8.560632	4.598856
C	-3.506678	-8.032029	4.498545
H	-3.609760	-6.978656	4.282250
C	-4.616916	-8.832272	4.674384
H	-5.605537	-8.407266	4.591132
C	-4.455479	-10.180050	4.955487
H	-5.318321	-10.812866	5.096396
C	-3.181911	-10.718617	5.054676
H	-3.056305	-11.768488	5.270795
C	-2.066995	-9.919511	4.877777
H	-1.088436	-10.364765	4.954961
O	-7.421979	-7.094154	-0.695162
O	-5.175729	-8.019696	-2.542221
C	-4.734265	-9.681375	-0.808053
C	-5.023352	-8.311786	-1.383148
C	-5.095027	-7.354579	-0.196012
H	-4.325239	-6.587220	-0.303761
C	-4.808516	-8.309287	0.984155
H	-4.472042	-7.809898	1.890154
C	-6.055970	-9.174983	1.178675
H	-6.959261	-8.573468	1.272259
H	-5.962611	-9.782737	2.077114
C	-6.069316	-10.030892	-0.099569
H	-6.111578	-11.098449	0.110439
H	-6.916630	-9.776805	-0.737981
C	-3.801465	-9.306814	0.368389
C	-2.492665	-8.653671	-0.079091
H	-1.799764	-9.412115	-0.435231
H	-2.031191	-8.147048	0.766655
H	-2.639940	-7.939186	-0.884859
C	-3.442744	-10.472283	1.286891
H	-2.746682	-11.136217	0.780397
H	-4.305848	-11.055963	1.582994
H	-2.960436	-10.091480	2.184190
C	-4.265766	-10.708342	-1.817320
H	-3.326667	-10.395773	-2.267771
H	-5.003619	-10.805965	-2.610786
H	-4.128826	-11.676797	-1.343121
C	-6.434803	-6.636460	-0.151388
C	-6.487488	-5.353804	0.579678
C	-7.583265	-4.520730	0.348142
H	-8.333022	-4.845337	-0.357712
C	-7.706722	-3.312611	1.005324
H	-8.562361	-2.683396	0.815235
C	-6.741566	-2.927251	1.921242
H	-6.833889	-1.987982	2.445696
C	-5.650412	-3.749187	2.162716
H	-4.896759	-3.445806	2.872904
C	-5.514549	-4.950545	1.493388
H	-4.659511	-5.574061	1.697999
O	1.026645	-8.653035	7.664497
O	0.778755	-8.154139	11.007682
C	-1.315604	-7.054925	10.390148
C	0.147604	-7.425813	10.284006
C	0.682846	-6.708278	9.040977
H	1.356266	-5.921957	9.384896
C	-0.609048	-6.081416	8.482175
H	-0.409502	-5.310179	7.741306
C	-1.511698	-7.206936	7.971671
H	-0.974712	-7.870581	7.299905
H	-2.359416	-6.804250	7.420338
C	-1.938959	-7.920341	9.264258
H	-3.020635	-7.959635	9.383517
H	-1.560446	-8.942251	9.309582
C	-1.324079	-5.633312	9.779184
C	-0.541486	-4.616691	10.617464
H	-1.178866	-4.218166	11.403468
H	-0.219380	-3.786564	9.992432
H	0.330477	-5.054164	11.097018
C	-2.716912	-5.053498	9.543302
H	-3.197435	-4.850913	10.497413
H	-3.357816	-5.717782	8.977237
H	-2.625995	-4.115351	9.001499
C	-1.923487	-7.267432	11.760402
H	-1.453274	-6.612858	12.490256
H	-1.765599	-8.296190	12.076380
H	-2.991466	-7.066608	11.737454
C	1.491132	-7.650706	8.179460
C	2.937567	-7.348731	8.081674
C	3.838019	-8.413314	8.097587
H	3.454952	-9.418703	8.194635
C	5.198490	-8.180516	8.020182
H	5.887453	-9.010932	8.050846
C	5.672655	-6.884099	7.897434
H	6.734719	-6.702207	7.831419
C	4.781667	-5.822924	7.849807
H	5.149879	-4.814971	7.733193
C	3.421278	-6.048506	7.950470
H	2.731440	-5.222874	7.873955
O	-10.031992	-5.001137	2.194940
O	-11.762527	-5.386760	4.691047
C	-9.624362	-5.726785	5.829567
C	-10.672306	-5.896333	4.750304
C	-10.071087	-6.847668	3.715080
H	-10.678237	-7.753590	3.664414
C	-8.686067	-7.135618	4.334298
H	-8.215467	-8.035712	3.941660
C	-7.841061	-5.869689	4.172278
H	-7.829840	-5.518139	3.142622
H	-6.808040	-6.050134	4.464546
C	-8.543216	-4.876201	5.113482
H	-7.864789	-4.443051	5.846540
H	-9.005898	-4.060821	4.556720
C	-9.000769	-7.144105	5.848938
C	-9.994962	-8.229262	6.270381
H	-10.084301	-8.248601	7.353874
H	-9.644571	-9.206596	5.944922
H	-10.988683	-8.061171	5.863299
C	-7.766596	-7.277433	6.737852
H	-8.059249	-7.201768	7.782073
H	-7.025623	-6.513246	6.539234
H	-7.311557	-8.253592	6.586302
C	-10.137915	-5.134627	7.125252
H	-10.879965	-5.790369	7.574148
H	-10.612217	-4.175865	6.926936
H	-9.322046	-4.985705	7.827935
C	-10.072425	-6.209913	2.333989
C	-10.139772	-7.115842	1.170390
C	-10.550468	-6.580737	-0.052347
H	-10.837875	-5.539584	-0.084966
C	-10.597446	-7.367359	-1.185108
H	-10.918119	-6.942961	-2.124462
C	-10.219186	-8.698369	-1.117205
H	-10.237639	-9.310555	-2.005983
C	-9.809494	-9.240554	0.090182
H	-9.509390	-10.276346	0.142579
C	-9.775185	-8.460424	1.230021
H	-9.440775	-8.896630	2.157967
O	-5.009960	9.124193	-4.373144
O	-4.461869	9.249871	-1.511875
C	-2.362095	10.453212	-1.846565
C	-3.418738	9.399400	-2.099975
C	-2.936817	8.589141	-3.292244
H	-2.748909	7.566832	-2.956080
C	-1.631279	9.321702	-3.658636
H	-0.964565	8.746583	-4.297268
C	-2.041971	10.676356	-4.250591
H	-2.781871	10.562740	-5.042773
H	-1.183512	11.191328	-4.678163
C	-2.612963	11.422514	-3.031199
H	-2.109977	12.371079	-2.848814
H	-3.678941	11.627410	-3.141883
C	-1.073009	9.710005	-2.272142
C	-0.752154	8.509205	-1.379989
H	-0.223104	8.840124	-0.489506
H	-0.110416	7.811827	-1.914301
H	-1.647522	7.988279	-1.053763
C	0.175752	10.586535	-2.339496
H	0.488578	10.859502	-1.334707
H	0.021384	11.499149	-2.902662
H	0.982956	10.026331	-2.805966
C	-2.411253	11.092687	-0.475645
H	-2.221212	10.343701	0.289751
H	-3.396932	11.518799	-0.301312
H	-1.668417	11.882112	-0.394544
C	-3.958259	8.516136	-4.416746
C	-3.592983	7.692006	-5.592583
C	-4.334230	7.877711	-6.762710
H	-5.134608	8.603277	-6.754119
C	-4.045254	7.156394	-7.904461
H	-4.625259	7.313238	-8.800866
C	-3.012229	6.231923	-7.894006
H	-2.783306	5.666998	-8.784749
C	-2.277400	6.029941	-6.735848
H	-1.479522	5.302985	-6.726408
C	-2.561835	6.752350	-5.591575
H	-1.990413	6.565192	-4.696962

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	N4	2.016890
Cu1	C2	1.938788
Cu1	N3	2.047419
Cu1	N29	2.031341
C2	N15	1.166936
N3	C5	1.333840
N3	C9	1.356324
N4	C10	1.334155
N4	C14	1.332962
C5	H16	1.079925
C5	C6	1.382177
C6	C7	1.386141
C6	H17	1.079685
C7	H18	1.080498
C7	C8	1.383178
C8	C9	1.387132
C8	H19	1.079289
C9	C10	1.465842
C10	C11	1.388260
C11	H20	1.079126
C11	C12	1.387925
C12	C13	1.385993
C12	H22	1.080280
C13	C14	1.389515
C13	H21	1.078955
C14	C30	1.465842
C23	H26	1.080472
C23	C24	1.385194
C23	C28	1.383275
C24	C25	1.382480
C24	H27	1.079690
C25	N29	1.332201
C25	H32	1.079839
C28	C30	1.387139
C28	H31	1.078898
N29	C30	1.355575
H33	C34	1.086250
C34	H35	1.086132
C34	C36	1.468563
C34	H37	1.098812
C36	C40	1.406937
C36	H38	1.080089
H39	C41	1.078722
C40	C43	1.413745
C40	C41	1.414320
C41	C44	1.374413
H42	C43	1.080893
C43	C46	1.376226
C44	H45	1.080840
C44	C47	1.395206
C46	H48	1.080578
C46	C47	1.391399
C47	H49	1.081266
O50	C77	1.216832
O51	C53	1.207029
C52	C61	1.551892
C52	C53	1.510501
C52	C64	1.549649
C52	C73	1.512152
C53	C54	1.526095
C54	H55	1.092531
C54	C56	1.541247
C54	C77	1.520127
C56	H57	1.087907
C56	C58	1.533117
C56	C64	1.544297
C58	C61	1.538614
C58	H60	1.088456
C58	H59	1.089984
C61	H63	1.091024
C61	H62	1.088626
C64	C65	1.530992
C64	C69	1.526875
C65	H67	1.088078
C65	H66	1.087139
C65	H68	1.087524
C69	H71	1.083622
C69	H70	1.087125
C69	H72	1.087984
C73	H75	1.087787
C73	H76	1.086937
C73	H74	1.087373
C77	C78	1.479066
C78	C87	1.395363
C78	C79	1.397761
C79	C81	1.380359
C79	H80	1.080248
C81	H82	1.079018
C81	C83	1.385867
C83	H84	1.078939
C83	C85	1.386329
C85	H86	1.079165
C85	C87	1.382274
C87	H88	1.077689
O89	C116	1.216916
O90	C92	1.207192
C91	C92	1.512657
C91	C100	1.550788
C91	C112	1.513803
C91	C103	1.548964
C92	C93	1.515974
C93	C116	1.515552
C93	H94	1.093940
C93	C95	1.540913
C95	C97	1.534894
C95	C103	1.544217
C95	H96	1.087866
C97	H99	1.088835
C97	H98	1.090081
C97	C100	1.539163
C100	H102	1.091449
C100	H101	1.089021
C103	C104	1.528622
C103	C108	1.528262
C104	H107	1.085420
C104	H105	1.087807
C104	H106	1.088296
C108	H110	1.083487
C108	H109	1.087335
C108	H111	1.087938
C112	H113	1.087303
C112	H115	1.087052
C112	H114	1.087884
C116	C117	1.480363
C117	C126	1.394712
C117	C118	1.396669
C118	H119	1.080057
C118	C120	1.380941
C120	H121	1.079282
C120	C122	1.386217
C122	C124	1.386548
C122	H123	1.079438
C124	C126	1.382882
C124	H125	1.079405
C126	H127	1.078526
O128	C155	1.214441
O129	C131	1.206058
C130	C151	1.514577
C130	C139	1.549751
C130	C131	1.518116
C130	C142	1.546200
C131	C132	1.519420
C132	H133	1.105601
C132	C155	1.513099
C132	C134	1.536508
C134	H135	1.086369
C134	C142	1.545724
C134	C136	1.535958
C136	C139	1.538555
C136	H138	1.088565
C136	H137	1.088871
C139	H140	1.089141
C139	H141	1.090621
C142	C147	1.527420
C142	C143	1.530593
C143	H145	1.087555
C143	H144	1.087723
C143	H146	1.086396
C147	H150	1.087871
C147	H149	1.083599
C147	H148	1.087533
C151	H154	1.087221
C151	H153	1.088075
C151	H152	1.087540
C155	C156	1.484433
C156	C165	1.391557
C156	C157	1.392843
C157	H158	1.080383
C157	C159	1.382352
C159	C161	1.384693
C159	H160	1.079113
C161	H162	1.079032
C161	C163	1.385532
C163	C165	1.382488
C163	H164	1.079022
C165	H166	1.079053
O167	C194	1.217987
O168	C170	1.206225
C169	C190	1.514186
C169	C178	1.550865
C169	C181	1.549762
C169	C170	1.513448
C170	C171	1.523822
C171	H172	1.092125
C171	C194	1.519294
C171	C173	1.541405
C173	H174	1.088012
C173	C181	1.545316
C173	C175	1.532490
C175	H176	1.089678
C175	H177	1.088566
C175	C178	1.539083
C178	H180	1.090643
C178	H179	1.088887
C181	C182	1.530572
C181	C186	1.527106
C182	H185	1.086780
C182	H184	1.087868
C182	H183	1.087268
C186	H188	1.083518
C186	H187	1.087259
C186	H189	1.087903
C190	H191	1.087307
C190	H193	1.086884
C190	H192	1.087944
C194	C195	1.480038
C195	C196	1.398073
C195	C204	1.395858
C196	C198	1.381197
C196	H197	1.080514
C198	H199	1.078799
C198	C200	1.386066
C200	H201	1.079344
C200	C202	1.386793
C202	C204	1.382239
C202	H203	1.079287
C204	H205	1.077862
O206	C233	1.217896
O207	C209	1.206592
C208	C229	1.513688
C208	C220	1.547888
C208	C217	1.550391
C208	C209	1.512851
C209	C210	1.523716
C210	C233	1.517184
C210	H211	1.091240
C210	C212	1.543996
C212	C214	1.533395
C212	H213	1.088360
C212	C220	1.546168
C214	H215	1.088007
C214	C217	1.538226
C214	H216	1.088587
C217	H218	1.088794
C217	H219	1.090288
C220	C225	1.527591
C220	C221	1.532121
C221	H224	1.087270
C221	H223	1.088165
C221	H222	1.087501
C225	H227	1.083408
C225	H226	1.087329
C225	H228	1.087955
C229	H230	1.087276
C229	H231	1.087587
C229	H232	1.086818
C233	C234	1.478661
C234	C243	1.395681
C234	C235	1.396901
C235	H236	1.078704
C235	C237	1.380125
C237	C239	1.385969
C237	H238	1.078897
C239	C241	1.386212
C239	H240	1.079471
C241	C243	1.382457
C241	H242	1.079625
C243	H244	1.078235
O245	C272	1.218173
O246	C248	1.206868
C247	C268	1.513094
C247	C248	1.512099
C247	C259	1.547265
C247	C256	1.552083
C248	C249	1.522170
C249	C272	1.513445
C249	H250	1.091906
C249	C251	1.544410
C251	C253	1.533435
C251	H252	1.088426
C251	C259	1.545358
C253	C256	1.538055
C253	H255	1.088189
C253	H254	1.088357
C256	H258	1.090538
C256	H257	1.088490
C259	C260	1.529265
C259	C264	1.528340
C260	H262	1.088427
C260	H261	1.087655
C260	H263	1.085907
C264	H267	1.087924
C264	H266	1.083549
C264	H265	1.087420
C268	H271	1.087087
C268	H269	1.087522
C268	H270	1.087395
C272	C273	1.479363
C273	C282	1.395215
C273	C274	1.398103
C274	C276	1.379832
C274	H275	1.080280
C276	H277	1.079320
C276	C278	1.386213
C278	C280	1.386315
C278	H279	1.079263
C280	H281	1.079219
C280	C282	1.383077
C282	H283	1.077862
O284	C311	1.216425
O285	C287	1.204984
C286	C298	1.547394
C286	C295	1.551281
C286	C307	1.514190
C286	C287	1.513301
C287	C288	1.526655
C288	H289	1.092256
C288	C290	1.544782
C288	C311	1.520752
C290	C298	1.545438
C290	C292	1.530820
C290	H291	1.087860
C292	H293	1.089272
C292	C295	1.538397
C292	H294	1.088703
C295	H296	1.088838
C295	H297	1.090904
C298	C299	1.529638
C298	C303	1.526645
C299	H301	1.088536
C299	H300	1.087283
C299	H302	1.086941
C303	H306	1.087556
C303	H305	1.083193
C303	H304	1.087128
C307	H308	1.087434
C307	H310	1.086979
C307	H309	1.087909
C311	C312	1.477308
C312	C313	1.395833
C312	C321	1.394308
C313	C315	1.380826
C313	H314	1.079692
C315	H316	1.078964
C315	C317	1.385256
C317	C319	1.387265
C317	H318	1.079723
C319	H320	1.079074
C319	C321	1.381926
C321	H322	1.077835
O323	C350	1.218851
O324	C326	1.205204
C325	C337	1.547363
C325	C326	1.513209
C325	C334	1.550853
C325	C346	1.514027
C326	C327	1.531816
C327	H328	1.090906
C327	C350	1.511194
C327	C329	1.540846
C329	C337	1.547352
C329	H330	1.087893
C329	C331	1.530420
C331	H332	1.086300
C331	C334	1.536971
C331	H333	1.088462
C334	H336	1.090700
C334	H335	1.088940
C337	C338	1.532541
C337	C342	1.527026
C338	H340	1.087901
C338	H341	1.087048
C338	H339	1.087602
C342	H343	1.087323
C342	H345	1.087169
C342	H344	1.082802
C346	H348	1.087710
C346	H347	1.087315
C346	H349	1.086939
C350	C351	1.480853
C351	C352	1.394419
C351	C360	1.393476
C352	C354	1.382414
C352	H353	1.080262
C354	H355	1.079445
C354	C356	1.385856
C356	H357	1.079547
C356	C358	1.386442
C358	C360	1.382635
C358	H359	1.079420
C360	H361	1.078610
O362	C389	1.217419
O363	C365	1.204889
C364	C373	1.550854
C364	C385	1.514327
C364	C365	1.513850
C364	C376	1.548560
C365	C366	1.529115
C366	C389	1.521232
C366	H367	1.091738
C366	C368	1.544224
C368	C376	1.547011
C368	H369	1.088944
C368	C370	1.530641
C370	C373	1.538150
C370	H371	1.088074
C370	H372	1.088629
C373	H374	1.088695
C373	H375	1.090368
C376	C377	1.530882
C376	C381	1.526803
C377	H380	1.086946
C377	H378	1.087342
C377	H379	1.088062
C381	H383	1.082807
C381	H382	1.087092
C381	H384	1.087619
C385	H387	1.087895
C385	H386	1.087264
C385	H388	1.087007
C389	C390	1.476213
C390	C391	1.396458
C390	C399	1.394410
C391	H392	1.080586
C391	C393	1.379902
C393	C395	1.385380
C393	H394	1.079505
C395	H396	1.079370
C395	C397	1.385495
C397	C399	1.381670
C397	H398	1.079663
C399	H400	1.078513
O401	C428	1.215611
O402	C404	1.206790
C403	C415	1.547648
C403	C424	1.513528
C403	C412	1.551077
C403	C404	1.513681
C404	C405	1.519958
C405	C428	1.520914
C405	H406	1.092443
C405	C407	1.541207
C407	C415	1.544283
C407	C409	1.534329
C407	H408	1.087713
C409	H411	1.088561
C409	H410	1.089914
C409	C412	1.539383
C412	H414	1.091120
C412	H413	1.089052
C415	C420	1.527169
C415	C416	1.529969
C416	H418	1.087958
C416	H419	1.086035
C416	H417	1.087364
C420	H423	1.087659
C420	H421	1.087185
C420	H422	1.083443
C424	H427	1.087003
C424	H425	1.087624
C424	H426	1.087900
C428	C429	1.481624
C429	C438	1.395070
C429	C430	1.397545
C430	C432	1.381087
C430	H431	1.080335
C432	C434	1.386325
C432	H433	1.079142
C434	H435	1.079337
C434	C436	1.386398
C436	H437	1.079427
C436	C438	1.382801
C438	H439	1.077907

Total SCF energy

	Value	Units
Total Energy	-10895.63093303	Eh
Nuclear Repulsion	77886.80486698	Eh
Electronic Energy	-88782.43580001	Eh
One Electron Energy	-170279.71245874	Eh
Two Electron Energy	81497.27665873	Eh
Potential Energy	-21751.94521754	Eh
Kinetic Energy	10856.31428451	Eh
Virial Ratio	2.00362155

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.46967	1.73540	4.20507
y	-7.79624	11.19295	3.39671
z	48.68843	-47.18410	1.50433
μ [Debye]			14.26202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-10895.63093303	Eh
Final Single Point Energy	-10896.94015727
Nuclear Repulsion	77886.80486698	Eh

Report data

This HTML file

Title:	/Camphor-based/JEMREZ Cu-i_JEMREZ
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330700
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C194H220CuN4O20
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