/Camphor-based/LOYMAN Cu

JOB |

Atomic coordinates [Å]

409
/Camphor-based/LOYMAN Cu_LOYMAN
Cu	0.000000	-0.000000	-0.000000
C	-1.496370	0.019920	-1.232630
N	0.405500	1.986440	0.285581
N	2.016891	-0.000000	0.000000
C	-0.511860	2.954691	0.293979
C	-0.173520	4.291260	0.196421
C	1.163730	4.633010	0.068549
C	2.118310	3.632219	0.048481
C	1.717130	2.309340	0.163179
C	2.634720	1.166610	0.193080
C	3.991329	1.202931	0.485551
C	4.667079	-0.003160	0.608249
C	3.985101	-1.205010	0.501543
C	2.627548	-1.166520	0.207644
N	-2.439840	0.025660	-1.919340
H	-1.540300	2.637429	0.382840
H	-0.948570	5.042620	0.218249
H	1.460300	5.667850	-0.024330
H	3.164010	3.873351	-0.066550
H	4.506821	2.138349	0.639730
H	4.493874	-2.140326	0.676137
H	5.721950	-0.004590	0.841170
C	1.153010	-4.632639	0.192040
C	-0.187590	-4.285450	0.223870
C	-0.526840	-2.945250	0.228730
H	1.452280	-5.670730	0.176970
H	-0.964970	-5.034560	0.239540
C	2.109425	-3.633661	0.165405
N	0.391370	-1.980030	0.229471
C	1.706340	-2.306529	0.186625
H	3.158520	-3.881494	0.120567
H	-1.557830	-2.624240	0.236770
H	-2.158827	0.636580	1.749738
C	-1.750734	-0.133290	2.398353
H	-2.080559	-1.110790	2.058659
C	-0.295070	-0.006880	2.545829
H	-2.204979	0.024880	3.386290
H	0.109120	0.994180	2.512650
H	-0.892550	-2.584809	3.198141
C	0.567690	-0.992390	3.059530
C	0.137670	-2.306711	3.356089
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	5.646875	4.042330	0.735652
N	6.770307	8.081474	1.240722
C	7.520593	3.790820	-0.836707
C	6.618912	4.516780	0.158575
C	7.149675	5.857688	0.249429
C	8.342443	5.880404	-0.676910
C	7.753867	5.856083	-2.100547
C	7.129448	4.452398	-2.180651
C	8.885100	4.443089	-0.513551
C	7.422612	2.280982	-0.827125
C	10.016098	4.085848	-1.475073
C	9.371764	4.158140	0.908285
C	6.523845	6.782978	1.020777
C	7.884407	8.789620	0.659219
C	6.022166	8.810447	2.234204
H	9.075357	6.663678	-0.505416
H	6.999626	6.632409	-2.232725
H	8.528083	6.004372	-2.853012
H	6.042986	4.502268	-2.271087
H	7.511815	3.872041	-3.020024
H	6.417149	1.973714	-1.106865
H	8.127798	1.845968	-1.532074
H	7.633124	1.896404	0.168538
H	9.712445	4.136195	-2.514647
H	10.851011	4.768440	-1.326853
H	10.367252	3.075849	-1.274332
H	8.595394	4.357988	1.643342
H	9.671120	3.116568	1.002720
H	10.234332	4.781529	1.136869
H	5.656223	6.399688	1.548560
H	8.815922	8.573777	1.190677
H	7.999716	8.516204	-0.387243
H	7.691019	9.859153	0.717879
H	5.623156	9.729654	1.800104
H	5.193147	8.205787	2.592066
H	6.661629	9.074906	3.081450
O	0.869582	3.194548	2.971247
N	-0.922729	6.992666	3.582009
C	2.835804	4.054051	4.174605
C	1.425488	4.093910	3.602296
C	0.901983	5.388810	3.957365
C	1.980428	6.042796	4.790658
C	3.074488	6.449758	3.787663
C	3.604626	5.086795	3.311505
C	2.611325	4.822497	5.498393
C	3.496654	2.694270	4.214412
C	3.882975	5.132681	6.284334
C	1.633511	4.126730	6.445461
C	-0.288406	5.824119	3.458770
C	-0.412002	8.096942	4.358897
C	-2.237577	7.182437	3.020447
H	1.662047	6.837202	5.458888
H	2.660092	7.035395	2.965863
H	3.849062	7.040931	4.276793
H	3.420049	4.911658	2.250700
H	4.677647	4.976040	3.469530
H	3.598861	2.314858	3.198093
H	4.491469	2.766866	4.649959
H	2.911584	1.983101	4.794150
H	4.699469	5.459044	5.649496
H	3.682116	5.912476	7.017144
H	4.206553	4.241532	6.817713
H	0.659197	3.993140	5.983042
H	2.009467	3.143631	6.721690
H	1.510175	4.716392	7.352171
H	-0.810757	5.102982	2.839296
H	-0.531885	7.916617	5.430590
H	0.641735	8.258905	4.140589
H	-0.963502	8.997915	4.097994
H	-2.253496	8.085449	2.406546
H	-2.517200	6.339533	2.391395
H	-2.978556	7.295650	3.817044
O	5.312621	-4.113231	-0.010106
N	9.156521	-3.863394	1.696461
C	6.012776	-6.193700	-1.118097
C	6.156944	-4.989362	-0.195765
C	7.488548	-5.068869	0.345359
C	8.089092	-6.320034	-0.251061
C	8.362496	-5.971363	-1.726926
C	6.942877	-5.823998	-2.302741
C	6.849235	-7.238923	-0.344938
C	4.595773	-6.541558	-1.520629
C	7.079127	-8.549670	-1.090978
C	6.267777	-7.579529	1.026542
C	7.961384	-4.069612	1.139778
C	10.263936	-4.776339	1.548064
C	9.397111	-2.710868	2.529071
H	8.936851	-6.748444	0.275199
H	8.936219	-5.047735	-1.814823
H	8.922098	-6.763671	-2.222995
H	6.740260	-4.806948	-2.641350
H	6.769307	-6.494287	-3.144255
H	4.070195	-5.637165	-1.822799
H	4.596096	-7.243158	-2.351899
H	4.059679	-6.993043	-0.689062
H	7.386295	-8.401799	-2.120568
H	7.847692	-9.130627	-0.584016
H	6.159244	-9.130213	-1.089119
H	6.105959	-6.684125	1.622945
H	5.314123	-8.091785	0.917852
H	6.948071	-8.235301	1.567145
H	7.232575	-3.293555	1.353748
H	10.106582	-5.681522	2.139539
H	10.391677	-5.051431	0.501654
H	11.170896	-4.290380	1.899688
H	10.172755	-2.081010	2.085839
H	8.487020	-2.124939	2.631185
H	9.729477	-3.014579	3.525200
O	-3.297132	5.142591	0.682517
N	-3.567101	2.921343	-2.896959
C	-5.575193	4.391046	1.230705
C	-4.287759	4.464671	0.410820
C	-4.504475	3.611136	-0.726760
C	-5.891312	3.039856	-0.541456
C	-6.853963	4.207629	-0.833340
C	-6.595491	5.156834	0.351677
C	-5.970418	2.914622	0.996599
C	-5.467739	4.901973	2.652046
C	-7.346115	2.518937	1.527006
C	-4.950092	1.921927	1.553172
C	-3.569682	3.538145	-1.716305
C	-4.637491	2.068184	-3.352064
C	-2.369475	2.874182	-3.697915
H	-6.111939	2.124574	-1.081182
H	-6.623934	4.680004	-1.788788
H	-7.890132	3.872242	-0.866812
H	-6.181490	6.114025	0.030056
H	-7.502904	5.365549	0.918441
H	-5.225042	5.962450	2.641437
H	-6.407703	4.764811	3.181884
H	-4.676565	4.376794	3.181628
H	-8.121791	3.224131	1.251266
H	-7.619466	1.540756	1.136786
H	-7.321267	2.454368	2.612774
H	-3.938753	2.195050	1.262826
H	-5.008317	1.897719	2.638735
H	-5.161499	0.924331	1.175483
H	-2.668396	4.108228	-1.514240
H	-4.556764	1.079698	-2.894707
H	-5.599297	2.512066	-3.109440
H	-4.565188	1.958895	-4.432566
H	-2.592146	3.186945	-4.720368
H	-1.607068	3.530737	-3.285946
H	-1.973756	1.855431	-3.718118
O	-2.794946	-6.395298	0.500817
N	-4.323676	-2.831034	-1.162811
C	-4.331731	-6.078020	2.398020
C	-3.687609	-5.753581	1.053012
C	-4.271107	-4.508023	0.632244
C	-5.193648	-4.098517	1.755566
C	-4.276409	-3.704422	2.929332
C	-3.652754	-5.051321	3.339475
C	-5.741578	-5.473509	2.201998
C	-4.216489	-7.519775	2.843037
C	-6.605718	-5.428419	3.459841
C	-6.551940	-6.166209	1.105323
C	-3.979557	-3.984473	-0.591200
C	-4.942046	-1.733801	-0.464959
C	-4.124377	-2.610174	-2.573487
H	-5.957688	-3.367292	1.508266
H	-3.518765	-2.988213	2.610597
H	-4.844756	-3.255072	3.742327
H	-2.570134	-5.066352	3.202679
H	-3.858032	-5.302284	4.379732
H	-3.172474	-7.824108	2.830158
H	-4.607081	-7.646836	3.850638
H	-4.766812	-8.170827	2.167406
H	-6.085567	-5.010833	4.314458
H	-7.493718	-4.827398	3.272177
H	-6.929814	-6.433661	3.721158
H	-5.969262	-6.295741	0.196609
H	-6.882072	-7.146553	1.441887
H	-7.435168	-5.576025	0.868058
H	-3.361513	-4.624784	-1.213628
H	-6.019617	-1.701788	-0.647615
H	-4.758030	-1.819140	0.601356
H	-4.494317	-0.804779	-0.823522
H	-3.523191	-1.710314	-2.721151
H	-3.618253	-3.460212	-3.022091
H	-5.089239	-2.473849	-3.068303
O	2.606538	0.952147	-2.630346
N	0.954092	-2.915183	-3.146794
C	4.610696	0.158159	-3.812114
C	3.214335	0.051472	-3.202383
C	2.798760	-1.313633	-3.419488
C	3.968738	-1.978593	-4.105342
C	5.074352	-2.097720	-3.039647
C	5.490216	-0.633469	-2.816617
C	4.481810	-0.825040	-4.999555
C	5.070074	1.574096	-4.080215
C	5.784923	-1.129303	-5.734804
C	3.451957	-0.386559	-6.042488
C	1.545577	-1.715440	-3.082663
C	1.653380	-4.121207	-3.511135
C	-0.483399	-3.020724	-3.100531
H	3.755415	-2.901767	-4.635086
H	4.705028	-2.561008	-2.123565
H	5.906100	-2.701139	-3.403134
H	5.305092	-0.303973	-1.794139
H	6.546433	-0.467756	-3.029385
H	4.973548	2.168174	-3.172492
H	6.107264	1.593508	-4.407300
H	4.441829	2.024887	-4.845504
H	6.591333	-1.405977	-5.065232
H	5.625624	-1.949169	-6.432847
H	6.101177	-0.257679	-6.304013
H	2.524482	-0.061842	-5.577163
H	3.844286	0.436143	-6.635957
H	3.232108	-1.213326	-6.714989
H	0.910286	-0.926804	-2.686523
H	1.677772	-4.268427	-4.594929
H	2.670258	-4.084771	-3.128479
H	1.143853	-4.971379	-3.058768
H	-0.769191	-3.872147	-2.481504
H	-0.909702	-2.114308	-2.676943
H	-0.887232	-3.165882	-4.107246
O	2.950260	-8.608551	0.739352
N	-0.808863	-9.428654	-0.971391
C	1.888005	-8.666889	2.957930
C	1.948323	-8.760227	1.434753
C	0.594892	-9.007990	1.006245
C	-0.228234	-9.014307	2.271866
C	-0.260212	-7.551323	2.755358
C	1.195850	-7.300314	3.184459
C	0.755373	-9.675884	3.263826
C	3.216803	-8.828617	3.664365
C	0.275640	-9.691294	4.713311
C	1.105523	-11.113379	2.875952
C	0.328842	-9.193752	-0.314970
C	-2.096285	-9.476886	-0.319797
C	-0.800420	-9.720597	-2.383398
H	-1.205702	-9.481332	2.207746
H	-0.582917	-6.886724	1.954465
H	-0.949167	-7.430361	3.591213
H	1.678920	-6.521477	2.592087
H	1.271806	-7.011881	4.233395
H	3.924612	-8.093807	3.285958
H	3.103974	-8.692758	4.737948
H	3.629093	-9.817237	3.474371
H	0.070915	-8.699376	5.099912
H	-0.635089	-10.282737	4.788889
H	1.030384	-10.152512	5.347154
H	1.513131	-11.169168	1.869188
H	1.842729	-11.521568	3.564280
H	0.215823	-11.738864	2.923585
H	1.211205	-9.150527	-0.946955
H	-2.183512	-10.359256	0.317738
H	-2.249335	-8.576196	0.275664
H	-2.874291	-9.522572	-1.078128
H	-1.438286	-9.012102	-2.917203
H	0.210773	-9.650905	-2.777292
H	-1.176170	-10.731554	-2.563786
O	1.950384	0.236437	5.982090
N	-1.831494	2.108116	5.713935
C	1.191263	-0.828067	8.059860
C	1.062343	0.031538	6.803625
C	-0.268806	0.584589	6.844053
C	-0.873555	0.064621	8.127855
C	-0.142020	0.813497	9.259771
C	1.281797	0.231465	9.185758
C	-0.255808	-1.349836	8.203617
C	2.328833	-1.825615	8.030157
C	-0.548350	-2.097181	9.502431
C	-0.696259	-2.239500	7.041656
C	-0.690586	1.427157	5.863494
C	-2.883834	2.117965	6.702182
C	-2.081833	2.878273	4.520972
H	-1.956388	0.091303	8.199667
H	-0.147702	1.889955	9.086023
H	-0.607504	0.626067	10.226881
H	2.025183	0.990821	8.937431
H	1.586989	-0.233767	10.123023
H	3.261514	-1.305902	7.817658
H	2.420910	-2.340776	8.984075
H	2.165313	-2.556639	7.240677
H	-0.200509	-1.566404	10.381313
H	-1.621038	-2.253959	9.600641
H	-0.065145	-3.071809	9.483936
H	-0.459496	-1.788649	6.080610
H	-0.198300	-3.204941	7.095084
H	-1.769544	-2.407153	7.097067
H	0.023276	1.570805	5.058796
H	-3.500815	1.218127	6.634924
H	-2.460651	2.184740	7.702527
H	-3.518817	2.985934	6.535368
H	-2.275763	3.921765	4.781391
H	-1.220277	2.843637	3.858130
H	-2.952755	2.486882	3.989454
O	10.074851	-2.992658	5.709674
N	8.911765	0.380480	7.965742
C	8.098987	-4.169808	6.581401
C	9.053296	-2.993202	6.391658
C	8.517118	-1.924641	7.200198
C	7.277459	-2.496740	7.846473
C	7.788032	-3.497845	8.900810
C	8.392914	-4.618441	8.034924
C	6.753079	-3.422275	6.725358
C	8.219897	-5.269981	5.548316
C	5.568521	-4.294433	7.129907
C	6.351555	-2.647326	5.470234
C	9.155382	-0.725925	7.254124
C	7.841188	0.482314	8.926930
C	9.619101	1.607013	7.690506
H	6.550849	-1.780041	8.217428
H	8.534749	-3.040113	9.550397
H	6.975545	-3.862345	9.528550
H	9.467276	-4.726953	8.191698
H	7.931628	-5.586019	8.232017
H	9.250246	-5.618669	5.506397
H	7.576389	-6.109722	5.801542
H	7.945156	-4.899585	4.563002
H	5.782774	-4.927110	7.983621
H	4.719369	-3.659667	7.376080
H	5.285355	-4.934945	6.297842
H	7.164331	-2.020059	5.111932
H	6.071994	-3.335127	4.674956
H	5.494817	-2.012330	5.689639
H	10.026493	-0.659522	6.609450
H	6.886781	0.703057	8.440696
H	7.752821	-0.447535	9.483686
H	8.067891	1.286766	9.624832
H	10.056204	2.001587	8.610305
H	10.414965	1.430000	6.971415
H	8.935988	2.356834	7.280915
O	3.865780	5.843357	-1.662090
N	4.742637	6.143631	-5.784648
C	3.522596	8.280170	-1.635821
C	3.815278	6.913747	-2.257709
C	4.067509	7.174579	-3.656023
C	3.925719	8.669832	-3.816524
C	5.166800	9.273160	-3.130773
C	4.912194	8.961417	-1.645420
C	2.794702	8.976607	-2.808303
C	2.858940	8.240530	-0.276265
C	2.518090	10.463478	-2.601849
C	1.475720	8.302509	-3.190307
C	4.386463	6.154779	-4.494934
C	4.891363	7.338055	-6.578381
C	4.847499	4.902319	-6.509552
H	3.744794	9.032083	-4.823901
H	6.082129	8.804553	-3.495076
H	5.242225	10.344026	-3.315633
H	5.659513	8.287176	-1.228761
H	4.896524	9.863397	-1.034609
H	3.386520	7.530613	0.359528
H	2.876465	9.221876	0.193079
H	1.824540	7.916722	-0.369518
H	3.395899	11.013601	-2.282824
H	2.160384	10.900819	-3.532073
H	1.744419	10.593034	-1.848147
H	1.587314	7.223854	-3.273074
H	0.712410	8.511309	-2.444049
H	1.126518	8.687680	-4.146375
H	4.357119	5.172445	-4.033456
H	3.927295	7.691881	-6.954799
H	5.356617	8.122391	-5.986619
H	5.533043	7.114902	-7.429014
H	5.814583	4.843171	-7.013855
H	4.757794	4.062889	-5.824858
H	4.057385	4.829325	-7.262728

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	2.016891
Cu1	N3	2.047420
Cu1	C2	1.938787
Cu1	N29	2.031341
C2	N15	1.166936
N3	C5	1.333840
N3	C9	1.356326
N4	C14	1.332962
N4	C10	1.334156
C5	H16	1.079926
C5	C6	1.382175
C6	C7	1.386139
C6	H17	1.079686
C7	C8	1.383188
C7	H18	1.080497
C8	H19	1.079289
C8	C9	1.387123
C9	C10	1.465844
C10	C11	1.388253
C11	H20	1.079125
C11	C12	1.387930
C12	C13	1.385974
C12	H22	1.080281
C13	C14	1.389535
C13	H21	1.078957
C14	C30	1.465840
C23	H26	1.080473
C23	C24	1.385194
C23	C28	1.383256
C24	H27	1.079690
C24	C25	1.382480
C25	N29	1.332201
C25	H32	1.079839
C28	C30	1.387158
C28	H31	1.078903
N29	C30	1.355575
H33	C34	1.086251
C34	H37	1.098807
C34	C36	1.468566
C34	H35	1.086132
C36	H38	1.080089
C36	C40	1.406938
H39	C41	1.078721
C40	C43	1.413745
C40	C41	1.414321
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	C53	1.225959
N51	C64	1.441570
N51	C62	1.339855
N51	C63	1.442510
C52	C58	1.546533
C52	C59	1.513044
C52	C57	1.548181
C52	C53	1.526641
C53	C54	1.444991
C54	C62	1.357499
C54	C55	1.510402
C55	C56	1.540700
C55	H65	1.086320
C55	C58	1.545004
C56	H67	1.089772
C56	H66	1.090428
C56	C57	1.538391
C57	H69	1.089755
C57	H68	1.091359
C58	C60	1.526860
C58	C61	1.529593
C59	H70	1.087945
C59	H71	1.087878
C59	H72	1.087916
C60	H74	1.088568
C60	H75	1.087982
C60	H73	1.084184
C61	H76	1.087657
C61	H77	1.087844
C61	H78	1.088526
C62	H79	1.085465
C63	H81	1.087720
C63	H82	1.088458
C63	H80	1.093963
C64	H83	1.092059
C64	H85	1.093927
C64	H84	1.086716
O86	C89	1.231303
N87	C100	1.442286
N87	C99	1.443545
N87	C98	1.335311
C88	C95	1.512386
C88	C94	1.547034
C88	C93	1.550029
C88	C89	1.522537
C89	C90	1.441145
C90	C91	1.511661
C90	C98	1.362027
C91	H101	1.085808
C91	C92	1.539021
C91	C94	1.545332
C92	H103	1.090275
C92	H102	1.090894
C92	C93	1.537999
C93	H104	1.090894
C93	H105	1.090235
C94	C96	1.526765
C94	C97	1.528774
C95	H107	1.088406
C95	H108	1.088193
C95	H106	1.089635
C96	H109	1.084525
C96	H110	1.088777
C96	H111	1.087815
C97	H114	1.088594
C97	H112	1.086722
C97	H113	1.088177
C98	H115	1.084729
C99	H117	1.088233
C99	H116	1.093350
C99	H118	1.088106
C100	H119	1.092043
C100	H121	1.093816
C100	H120	1.088293
O122	C125	1.230836
N123	C135	1.442865
N123	C136	1.442026
N123	C134	1.334457
C124	C129	1.550854
C124	C130	1.545940
C124	C125	1.523782
C124	C131	1.513583
C125	C126	1.439551
C126	C134	1.361319
C126	C127	1.510557
C127	H137	1.085901
C127	C130	1.546097
C127	C128	1.540941
C128	C129	1.539025
C128	H139	1.089491
C128	H138	1.090859
C129	H140	1.090917
C129	H141	1.089752
C130	C133	1.528091
C130	C132	1.525609
C131	H144	1.087538
C131	H143	1.087774
C131	H142	1.088791
C132	H147	1.087758
C132	H145	1.084561
C132	H146	1.088675
C133	H149	1.087969
C133	H148	1.087948
C133	H150	1.088618
C134	H151	1.085914
C135	H152	1.092684
C135	H154	1.087369
C135	H153	1.089480
C136	H157	1.093152
C136	H156	1.087201
C136	H155	1.093069
O158	C161	1.230746
N159	C171	1.442476
N159	C170	1.332064
N159	C172	1.441549
C160	C165	1.549235
C160	C161	1.528109
C160	C166	1.546233
C160	C167	1.514200
C161	C162	1.438602
C162	C163	1.511296
C162	C170	1.363219
C163	C164	1.541294
C163	C166	1.545171
C163	H173	1.085229
C164	C165	1.540150
C164	H174	1.090382
C164	H175	1.089610
C165	H177	1.090037
C165	H176	1.091353
C166	C168	1.526578
C166	C169	1.528490
C167	H179	1.087692
C167	H178	1.087946
C167	H180	1.087302
C168	H182	1.088040
C168	H181	1.083976
C168	H183	1.087970
C169	H186	1.087446
C169	H184	1.087062
C169	H185	1.087393
C170	H187	1.085422
C171	H190	1.088419
C171	H189	1.086724
C171	H188	1.092152
C172	H192	1.087220
C172	H193	1.093094
C172	H191	1.092160
O194	C197	1.230271
N195	C208	1.441702
N195	C206	1.332508
N195	C207	1.439896
C196	C203	1.513267
C196	C202	1.546456
C196	C201	1.549664
C196	C197	1.526172
C197	C198	1.438378
C198	C199	1.510175
C198	C206	1.362322
C199	C200	1.540897
C199	C202	1.546005
C199	H209	1.086096
C200	C201	1.539903
C200	H210	1.090216
C200	H211	1.088988
C201	H213	1.089613
C201	H212	1.091332
C202	C204	1.526742
C202	C205	1.529450
C203	H215	1.088102
C203	H214	1.087544
C203	H216	1.087751
C204	H219	1.088042
C204	H217	1.084115
C204	H218	1.088572
C205	H222	1.088441
C205	H221	1.087813
C205	H220	1.087223
C206	H223	1.085999
C207	H224	1.093411
C207	H225	1.085436
C207	H226	1.091838
C208	H227	1.092235
C208	H228	1.086265
C208	H229	1.092880
O230	C233	1.227949
N231	C242	1.339160
N231	C243	1.440917
N231	C244	1.442102
C232	C239	1.512542
C232	C233	1.527409
C232	C238	1.547032
C232	C237	1.546365
C233	C234	1.443381
C234	C235	1.510436
C234	C242	1.358443
C235	C236	1.540221
C235	C238	1.547108
C235	H245	1.085535
C236	C237	1.538414
C236	H246	1.090982
C236	H247	1.089973
C237	H248	1.090092
C237	H249	1.090103
C238	C241	1.529893
C238	C240	1.526850
C239	H250	1.089131
C239	H252	1.087921
C239	H251	1.087715
C240	H254	1.088495
C240	H255	1.088000
C240	H253	1.084054
C241	H258	1.088180
C241	H256	1.087280
C241	H257	1.087642
C242	H259	1.087414
C243	H260	1.094019
C243	H262	1.089516
C243	H261	1.087104
C244	H264	1.087544
C244	H265	1.094361
C244	H263	1.090776
O266	C269	1.229010
N267	C278	1.334331
N267	C280	1.441897
N267	C279	1.443730
C268	C273	1.548522
C268	C274	1.547417
C268	C269	1.527226
C268	C275	1.513575
C269	C270	1.441104
C270	C278	1.360478
C270	C271	1.509759
C271	C272	1.541139
C271	C274	1.545688
C271	H281	1.085204
C272	C273	1.538587
C272	H282	1.089615
C272	H283	1.089929
C273	H285	1.090518
C273	H284	1.091260
C274	C276	1.526888
C274	C277	1.529524
C275	H287	1.088011
C275	H286	1.088178
C275	H288	1.087865
C276	H289	1.084101
C276	H291	1.088172
C276	H290	1.088551
C277	H292	1.087580
C277	H294	1.088608
C277	H293	1.088065
C278	H295	1.086203
C279	H296	1.092079
C279	H297	1.090523
C279	H298	1.087404
C280	H301	1.093509
C280	H300	1.087438
C280	H299	1.092605
O302	C305	1.226996
N303	C316	1.441864
N303	C314	1.337065
N303	C315	1.443658
C304	C310	1.544967
C304	C309	1.548693
C304	C305	1.527635
C304	C311	1.513291
C305	C306	1.442032
C306	C314	1.359895
C306	C307	1.511369
C307	H317	1.085540
C307	C308	1.541815
C307	C310	1.545328
C308	H319	1.089544
C308	C309	1.539966
C308	H318	1.090405
C309	H320	1.091288
C309	H321	1.089976
C310	C312	1.526769
C310	C313	1.528284
C311	H323	1.088039
C311	H324	1.088308
C311	H322	1.088647
C312	H325	1.084044
C312	H327	1.087993
C312	H326	1.088524
C313	H330	1.087713
C313	H328	1.087627
C313	H329	1.087609
C314	H331	1.085252
C315	H333	1.088225
C315	H332	1.093114
C315	H334	1.088302
C316	H335	1.092841
C316	H336	1.087584
C316	H337	1.092796
O338	C341	1.228282
N339	C352	1.442381
N339	C351	1.442355
N339	C350	1.337865
C340	C347	1.514023
C340	C345	1.549320
C340	C341	1.526797
C340	C346	1.546285
C341	C342	1.443276
C342	C343	1.510537
C342	C350	1.359121
C343	C344	1.540949
C343	C346	1.545473
C343	H353	1.085922
C344	H354	1.090444
C344	C345	1.539927
C344	H355	1.089520
C345	H356	1.091149
C345	H357	1.089880
C346	C349	1.528759
C346	C348	1.525614
C347	H359	1.087838
C347	H360	1.087897
C347	H358	1.088558
C348	H361	1.083980
C348	H362	1.088388
C348	H363	1.087553
C349	H366	1.088742
C349	H365	1.087976
C349	H364	1.087405
C350	H367	1.085748
C351	H370	1.088855
C351	H368	1.093638
C351	H369	1.087385
C352	H371	1.092144
C352	H372	1.087118
C352	H373	1.093910
O374	C377	1.225988
N375	C386	1.338038
N375	C388	1.441297
N375	C387	1.441798
C376	C377	1.529549
C376	C382	1.545823
C376	C381	1.547634
C376	C383	1.513408
C377	C378	1.444623
C378	C379	1.510512
C378	C386	1.358490
C379	C380	1.540955
C379	C382	1.545904
C379	H389	1.085711
C380	H391	1.089319
C380	H390	1.090934
C380	C381	1.538922
C381	H393	1.089451
C381	H392	1.089354
C382	C384	1.526408
C382	C385	1.529722
C383	H394	1.089291
C383	H395	1.087948
C383	H396	1.087902
C384	H397	1.083956
C384	H398	1.088365
C384	H399	1.087850
C385	H400	1.087566
C385	H402	1.088285
C385	H401	1.087723
C386	H403	1.085727
C387	H404	1.093760
C387	H406	1.088635
C387	H405	1.087118
C388	H408	1.086966
C388	H409	1.094021
C388	H407	1.092278

Total SCF energy

	Value	Units
Total Energy	-9171.45419839	Eh
Nuclear Repulsion	60705.59660284	Eh
Electronic Energy	-69877.05080122	Eh
One Electron Energy	-133627.00807688	Eh
Two Electron Energy	63749.95727566	Eh
Potential Energy	-18309.34915766	Eh
Kinetic Energy	9137.89495927	Eh
Virial Ratio	2.00367254

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	17.48443	-18.95735	-1.47292
y	-4.45971	8.74545	4.28573
z	38.87390	-38.34237	0.53153
μ [Debye]			11.59782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-9171.45419839	Eh
Final Single Point Energy	-9172.54459169
Nuclear Repulsion	60705.59660284	Eh

Report data

This HTML file

Title:	/Camphor-based/LOYMAN Cu_LOYMAN
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330693
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