/Camphor-based/BUHYAE Cu

JOB |

Atomic coordinates [Å]

339
/Camphor-based/BUHYAE Cu_BUHYAE
Cu	0.000001	0.000002	-0.000001
C	-1.496370	0.019917	-1.232630
N	0.405500	1.986440	0.285584
N	2.016890	-0.000000	-0.000000
C	-0.511858	2.954679	0.293958
C	-0.173520	4.291261	0.196426
C	1.163730	4.633010	0.068548
C	2.118309	3.632224	0.048483
C	1.717130	2.309340	0.163178
C	2.634720	1.166610	0.193081
C	3.991332	1.202929	0.485549
C	4.667080	-0.003160	0.608250
C	3.985080	-1.205020	0.501550
C	2.627550	-1.166520	0.207640
N	-2.439840	0.025662	-1.919340
H	-1.540299	2.637447	0.382866
H	-0.948570	5.042620	0.218249
H	1.460300	5.667850	-0.024330
H	3.164011	3.873346	-0.066551
H	4.506817	2.138352	0.639731
H	4.493900	-2.140310	0.676130
H	5.721950	-0.004590	0.841170
C	1.153010	-4.632640	0.192041
C	-0.187590	-4.285450	0.223867
C	-0.526839	-2.945247	0.228734
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	0.229468
C	1.706340	-2.306530	0.186631
H	3.158510	-3.881520	0.120580
H	-1.557831	-2.624243	0.236769
H	-2.158838	0.636553	1.749710
C	-1.750725	-0.133268	2.398373
H	-2.080559	-1.110790	2.058658
C	-0.295070	-0.006881	2.545829
H	-2.204980	0.024879	3.386290
H	0.109120	0.994180	2.512650
H	-0.892550	-2.584809	3.198139
C	0.567690	-0.992390	3.059530
C	0.137670	-2.306711	3.356091
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	4.450509
O	2.131991	2.486983	3.261269
N	-0.575397	3.485567	3.380743
N	-1.790164	3.964771	3.386104
C	2.703081	4.609661	4.360577
C	1.796805	3.555230	3.743305
C	0.459494	4.136880	3.780464
C	0.640924	5.529920	4.340664
C	1.379868	6.317256	3.242580
C	2.776906	5.670933	3.235828
C	1.748898	5.272260	5.386672
C	1.299209	4.317941	6.494267
C	2.290955	6.536481	6.047330
C	4.049132	4.097912	4.827035
H	-2.521096	3.383038	2.974839
H	-1.991840	4.920028	3.654942
H	-0.257558	6.015828	4.715665
H	0.880463	6.212549	2.280768
H	1.422323	7.378899	3.482307
H	3.016585	5.196800	2.283071
H	3.565571	6.390786	3.453309
H	4.656482	4.911574	5.216997
H	4.573333	3.641990	3.989467
H	3.925949	3.345638	5.603011
H	0.973235	3.363154	6.089611
H	0.474382	4.758799	7.050688
H	2.116647	4.137284	7.188614
H	2.674649	7.254613	5.331496
H	3.095132	6.281151	6.734024
H	1.499505	7.017221	6.619463
O	-3.577890	3.637711	0.080774
N	-4.063021	2.356362	2.638015
N	-4.302102	1.750447	3.772957
C	-5.776515	2.710841	-0.506341
C	-4.592141	3.030080	0.388838
C	-4.892353	2.376496	1.655474
C	-6.229141	1.698198	1.460738
C	-5.921674	0.510559	0.531002
C	-5.566030	1.201798	-0.798636
C	-6.936140	2.699106	0.523272
C	-7.166667	4.055390	1.190041
C	-8.273601	2.209526	-0.024689
C	-5.913093	3.575281	-1.741550
H	-3.502234	1.614888	4.385598
H	-5.073307	1.101811	3.886519
H	-6.767651	1.438191	2.369811
H	-5.095331	-0.083443	0.922258
H	-6.793266	-0.135451	0.430599
H	-4.537744	1.006338	-1.104201
H	-6.219451	0.891450	-1.612565
H	-6.791707	3.286279	-2.313059
H	-5.035910	3.467958	-2.374723
H	-6.006801	4.622707	-1.464711
H	-6.245736	4.465913	1.596284
H	-7.883495	3.952641	2.002813
H	-7.572443	4.765577	0.472869
H	-8.183789	1.297752	-0.604348
H	-8.714082	2.972720	-0.662368
H	-8.960124	2.024640	0.799525
O	1.665034	4.902608	-2.937263
N	-1.036566	3.819835	-2.575485
N	-2.222177	3.267084	-2.435694
C	1.870636	3.087832	-4.573610
C	1.173984	3.965386	-3.543104
C	-0.159439	3.382941	-3.404400
C	-0.188857	2.199146	-4.344853
C	0.710668	1.140395	-3.684815
C	2.109928	1.767145	-3.799106
C	0.683968	2.728515	-5.502411
C	0.070880	3.952298	-6.186665
C	1.000657	1.695655	-6.579420
C	3.117514	3.695428	-5.179993
H	-2.729409	3.556322	-1.602456
H	-2.400542	2.332974	-2.793381
H	-1.178293	1.844727	-4.624058
H	0.420741	0.967957	-2.645874
H	0.647665	0.192923	-4.215365
H	2.555934	1.967410	-2.823095
H	2.795450	1.130391	-4.355206
H	3.593396	2.997238	-5.864325
H	3.822414	3.946574	-4.390251
H	2.873212	4.608280	-5.718513
H	-0.106571	4.762741	-5.482665
H	-0.878529	3.684690	-6.646749
H	0.732869	4.318702	-6.968245
H	1.383572	0.765407	-6.175162
H	1.735520	2.098440	-7.273039
H	0.096880	1.475001	-7.144648
O	-2.960135	-3.351799	3.149880
N	-3.796319	-2.456627	0.508338
N	-4.202718	-2.079831	-0.679481
C	-5.120800	-4.516788	3.149454
C	-4.001708	-3.647139	2.593959
C	-4.487250	-3.207067	1.285794
C	-5.872466	-3.801704	1.145168
C	-6.746142	-3.012983	2.138059
C	-6.200689	-3.463515	3.505606
C	-5.677834	-5.158169	1.854384
C	-4.657904	-6.048409	1.142351
C	-6.963013	-5.960263	2.036314
C	-4.727832	-5.428434	4.292156
H	-3.629403	-1.383198	-1.143409
H	-5.147238	-2.247654	-1.003673
H	-6.270942	-3.853765	0.133439
H	-6.634728	-1.938607	1.996329
H	-7.799811	-3.262044	2.016744
H	-5.761291	-2.634964	4.063736
H	-6.972633	-3.913145	4.129465
H	-5.582589	-6.010969	4.628298
H	-4.360095	-4.836880	5.127030
H	-3.936116	-6.107490	3.983297
H	-3.703350	-5.541256	1.017442
H	-5.032498	-6.331524	0.160459
H	-4.487334	-6.958815	1.712489
H	-7.709283	-5.429875	2.617341
H	-6.745407	-6.898887	2.541251
H	-7.389877	-6.193827	1.062583
O	-4.523640	-0.769032	5.227018
N	-2.015297	0.699104	5.336602
N	-0.853339	1.310954	5.376725
C	-3.581186	-1.980431	7.147128
C	-3.642212	-0.931309	6.050531
C	-2.370094	-0.211068	6.168278
C	-1.636311	-0.845351	7.324768
C	-1.176212	-2.213806	6.794242
C	-2.508114	-2.962760	6.605525
C	-2.815396	-1.209613	8.252361
C	-3.562080	0.028827	8.751625
C	-2.426367	-2.051302	9.463551
C	-4.908274	-2.620720	7.494261
H	-0.640546	1.890052	4.570328
H	-0.101037	0.975025	5.964608
H	-0.850756	-0.242139	7.776834
H	-0.629790	-2.116622	5.855909
H	-0.525431	-2.711066	7.512311
H	-2.690680	-3.193734	5.555228
H	-2.539575	-3.896291	7.165920
H	-4.777818	-3.393141	8.248308
H	-5.343208	-3.070072	6.604087
H	-5.605039	-1.874346	7.869164
H	-3.910423	0.649219	7.928486
H	-2.906546	0.627857	9.381099
H	-4.424445	-0.263576	9.345911
H	-1.972673	-2.996994	9.188571
H	-3.308228	-2.262084	10.063943
H	-1.721460	-1.499365	10.082547
O	5.277390	4.269073	0.457877
N	7.992188	3.749068	-0.440203
N	9.244545	3.571189	-0.794724
C	5.660640	6.487960	-0.516366
C	5.991143	5.050556	-0.142491
C	7.361190	4.848597	-0.616769
C	7.774638	6.164592	-1.240743
C	7.969180	7.118253	-0.048273
C	6.532647	7.299614	0.475995
C	6.435154	6.630974	-1.849447
C	5.923321	5.684605	-2.936042
C	6.459419	8.043469	-2.423885
C	4.189342	6.841184	-0.492256
H	9.577105	2.624823	-0.723736
H	9.765922	4.257677	-1.327104
H	8.618070	6.122585	-1.928179
H	8.627702	6.681813	0.704037
H	8.406924	8.062079	-0.369297
H	6.415201	6.918581	1.491445
H	6.223050	8.343937	0.476980
H	4.045637	7.893075	-0.726840
H	3.785316	6.649548	0.499555
H	3.639154	6.241539	-1.214522
H	5.885163	4.654449	-2.585925
H	6.573779	5.728512	-3.807881
H	4.921654	5.976125	-3.243525
H	6.729439	8.791306	-1.686721
H	5.478436	8.295576	-2.819754
H	7.176301	8.092489	-3.240985
O	5.358981	-3.881829	-0.994575
N	3.275073	-2.359741	-2.314147
N	2.337422	-1.700639	-2.950209
C	6.432458	-3.820253	-3.203103
C	5.372210	-3.512379	-2.158399
C	4.361492	-2.743654	-2.874578
C	4.865293	-2.616362	-4.294644
C	4.692035	-4.017408	-4.903591
C	5.720695	-4.852098	-4.118050
C	6.386641	-2.522954	-4.050782
C	6.776692	-1.276464	-3.254380
C	7.229996	-2.558153	-5.321532
C	7.765069	-4.286296	-2.654412
H	1.490754	-1.554217	-2.422902
H	2.273902	-1.678245	-3.965476
H	4.421709	-1.811695	-4.876848
H	3.668285	-4.366688	-4.773798
H	4.906426	-4.007317	-5.971271
H	5.252072	-5.632378	-3.517286
H	6.447715	-5.331931	-4.772357
H	8.475858	-4.443341	-3.462067
H	7.637712	-5.223818	-2.117574
H	8.170928	-3.550865	-1.963564
H	6.211988	-1.199972	-2.327349
H	6.585556	-0.383631	-3.846294
H	7.836640	-1.302057	-3.011743
H	7.089588	-3.469295	-5.891840
H	8.284822	-2.474363	-5.069397
H	6.966735	-1.714505	-5.956654
O	0.975622	-1.969986	-5.418905
N	1.270539	-4.839088	-4.959624
N	1.350760	-6.147296	-4.843758
C	-1.413450	-2.514973	-5.546812
C	0.070037	-2.783703	-5.354682
C	0.157245	-4.227488	-5.125200
C	-1.265925	-4.739084	-5.189083
C	-1.643429	-4.664388	-6.678800
C	-1.690506	-3.146988	-6.936418
C	-2.025791	-3.548885	-4.568729
C	-1.627332	-3.300602	-3.113107
C	-3.545349	-3.656404	-4.635479
C	-1.836123	-1.067307	-5.423625
H	2.243198	-6.499199	-4.540318
H	0.528989	-6.729683	-4.730735
H	-1.444161	-5.708226	-4.726067
H	-0.899632	-5.162695	-7.301641
H	-2.606180	-5.139256	-6.863702
H	-0.938791	-2.829836	-7.660750
H	-2.661873	-2.823430	-7.307997
H	-2.870352	-0.945725	-5.736149
H	-1.204851	-0.447700	-6.056532
H	-1.736373	-0.726938	-4.395771
H	-0.546060	-3.290283	-2.987331
H	-2.035278	-4.082052	-2.476690
H	-2.016721	-2.345589	-2.772817
H	-3.914481	-3.740857	-5.651495
H	-3.988495	-2.773847	-4.182237
H	-3.874878	-4.531429	-4.079223
O	1.194331	-7.944912	0.689289
N	3.797569	-6.655026	0.790536
N	4.995881	-6.135755	0.819510
C	2.054820	-9.237242	2.594168
C	2.078589	-8.183491	1.491941
C	3.404588	-7.577634	1.589935
C	4.103000	-8.299244	2.724939
C	4.410534	-9.703681	2.175596
C	3.008816	-10.329165	2.046647
C	2.917037	-8.547072	3.681316
C	2.302971	-7.244487	4.197144
C	3.251977	-9.422258	4.885855
C	0.674988	-9.739343	2.963713
H	5.169117	-5.366870	0.184693
H	5.698768	-6.410938	1.495421
H	4.960485	-7.787145	3.158857
H	4.922909	-9.648346	1.214266
H	5.045480	-10.264800	2.860417
H	2.759864	-10.574200	1.013096
H	2.910236	-11.241800	2.633440
H	0.738473	-10.515866	3.722405
H	0.187040	-10.149722	2.081812
H	0.061616	-8.923528	3.339125
H	2.022756	-6.581899	3.380477
H	3.017185	-6.727016	4.835064
H	1.414723	-7.456763	4.787737
H	3.618669	-10.402565	4.602912
H	2.365813	-9.557109	5.502083
H	4.013727	-8.935091	5.491943
O	-1.517233	10.284477	-0.208405
N	-0.747320	7.848732	-1.627939
N	-0.475174	6.765599	-2.311445
C	-3.346885	8.883642	0.641968
C	-2.088400	9.210199	-0.163567
C	-1.778414	7.971212	-0.876371
C	-2.877735	6.997737	-0.500267
C	-4.141313	7.520483	-1.205113
C	-4.440908	8.828598	-0.451092
C	-3.111310	7.392915	0.972614
C	-1.876523	7.187191	1.848986
C	-4.283513	6.671456	1.628845
C	-3.631965	9.829679	1.786349
H	0.464586	6.709322	-2.674761
H	-0.962768	5.878236	-2.188458
H	-2.680924	5.946090	-0.690311
H	-3.958773	7.691949	-2.266133
H	-4.958957	6.806460	-1.116334
H	-4.377763	9.702441	-1.100661
H	-5.430876	8.825626	0.004866
H	-4.564585	9.566268	2.279909
H	-3.702011	10.843729	1.405118
H	-2.822594	9.802925	2.512229
H	-1.016870	7.726770	1.457129
H	-1.635657	6.129672	1.898654
H	-2.068814	7.551913	2.855814
H	-5.223608	6.870234	1.126690
H	-4.384618	6.982335	2.666275
H	-4.094223	5.600729	1.601787

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	C2	1.938788
Cu1	N4	2.016889
Cu1	N29	2.031343
Cu1	N3	2.047419
C2	N15	1.166936
N3	C9	1.356326
N3	C5	1.333830
N4	C14	1.332962
N4	C10	1.334156
C5	H16	1.079922
C5	C6	1.382185
C6	H17	1.079685
C6	C7	1.386140
C7	H18	1.080497
C7	C8	1.383183
C8	H19	1.079289
C8	C9	1.387127
C9	C10	1.465844
C10	C11	1.388255
C11	H20	1.079126
C11	C12	1.387927
C12	C13	1.385993
C12	H22	1.080280
C13	C14	1.389515
C13	H21	1.078955
C14	C30	1.465842
C23	C28	1.383275
C23	H26	1.080472
C23	C24	1.385194
C24	H27	1.079690
C24	C25	1.382482
C25	H32	1.079839
C25	N29	1.332198
C28	C30	1.387139
C28	H31	1.078898
N29	C30	1.355575
H33	C34	1.086252
C34	C36	1.468553
C34	H35	1.086161
C34	H37	1.098789
C36	C40	1.406937
C36	H38	1.080090
H39	C41	1.078722
C40	C43	1.413745
C40	C41	1.414322
C41	C44	1.374412
H42	C43	1.080893
C43	C46	1.376226
C44	C47	1.395206
C44	H45	1.080840
C46	C47	1.391399
C46	H48	1.080578
C47	H49	1.081266
O50	C54	1.218959
N51	N52	1.305881
N51	C55	1.286462
N52	H64	1.012651
N52	H63	1.020693
C53	C58	1.548163
C53	C62	1.513712
C53	C59	1.549959
C53	C54	1.521245
C54	C55	1.458800
C55	C56	1.512383
C56	C59	1.545357
C56	C57	1.540040
C56	H65	1.088119
C57	H67	1.089200
C57	H66	1.088784
C57	C58	1.539316
C58	H69	1.089715
C58	H68	1.090868
C59	C61	1.525959
C59	C60	1.529612
C60	H74	1.088255
C60	H73	1.087025
C60	H75	1.087639
C61	H76	1.084137
C61	H77	1.087862
C61	H78	1.088504
C62	H71	1.088197
C62	H70	1.087654
C62	H72	1.087763
O79	C83	1.221812
N80	N81	1.308582
N80	C84	1.285917
N81	H93	1.014092
N81	H92	1.016609
C82	C83	1.518552
C82	C87	1.551435
C82	C91	1.513820
C82	C88	1.550797
C83	C84	1.456594
C84	C85	1.511626
C85	H94	1.088122
C85	C86	1.539296
C85	C88	1.542889
C86	C87	1.540205
C86	H96	1.089533
C86	H95	1.090304
C87	H97	1.090388
C87	H98	1.088924
C88	C89	1.528800
C88	C90	1.526025
C89	H104	1.087821
C89	H103	1.088576
C89	H102	1.087049
C90	H106	1.087715
C90	H105	1.084160
C90	H107	1.088497
C91	H101	1.087438
C91	H99	1.087248
C91	H100	1.087141
O108	C112	1.219245
N109	N110	1.315579
N109	C113	1.283483
N110	H122	1.016029
N110	H121	1.017462
C111	C120	1.513796
C111	C112	1.522290
C111	C117	1.549181
C111	C116	1.549623
C112	C113	1.461676
C113	C114	1.512180
C114	H123	1.087452
C114	C115	1.538099
C114	C117	1.543371
C115	H125	1.087730
C115	C116	1.537468
C115	H124	1.092333
C116	H127	1.088413
C116	H126	1.091616
C117	C119	1.525464
C117	C118	1.530270
C118	H133	1.087818
C118	H131	1.088082
C118	H132	1.088425
C119	H135	1.087827
C119	H134	1.084163
C119	H136	1.088570
C120	H128	1.087310
C120	H129	1.087957
C120	H130	1.087652
O137	C141	1.217024
N138	C142	1.282569
N138	N139	1.310744
N139	H151	1.012612
N139	H150	1.014503
C140	C145	1.549964
C140	C141	1.522245
C140	C149	1.513701
C140	C146	1.548826
C141	C142	1.463117
C142	C143	1.513999
C143	C146	1.543006
C143	H152	1.088618
C143	C144	1.539878
C144	H154	1.089480
C144	C145	1.539702
C144	H153	1.089396
C145	H155	1.091364
C145	H156	1.089617
C146	C147	1.529632
C146	C148	1.525824
C147	H162	1.087654
C147	H161	1.088387
C147	H160	1.088108
C148	H164	1.087809
C148	H163	1.084354
C148	H165	1.088539
C149	H159	1.087808
C149	H158	1.087282
C149	H157	1.087634
O166	C170	1.217137
N167	N168	1.313818
N167	C171	1.282957
N168	H179	1.015338
N168	H180	1.012133
C169	C175	1.549882
C169	C174	1.552349
C169	C178	1.513814
C169	C170	1.518850
C170	C171	1.466593
C171	C172	1.509378
C172	H181	1.088726
C172	C175	1.543812
C172	C173	1.538122
C173	H182	1.090179
C173	H183	1.089223
C173	C174	1.539646
C174	H184	1.090781
C174	H185	1.089272
C175	C177	1.525374
C175	C176	1.529881
C176	H190	1.088485
C176	H189	1.088020
C176	H191	1.087359
C177	H194	1.088432
C177	H192	1.084336
C177	H193	1.087464
C178	H187	1.087885
C178	H186	1.087309
C178	H188	1.087708
O195	C199	1.216799
N196	N197	1.313668
N196	C200	1.279960
N197	H208	1.005606
N197	H209	1.013177
C198	C207	1.513296
C198	C204	1.548364
C198	C199	1.521560
C198	C203	1.550471
C199	C200	1.463816
C200	C201	1.513977
C201	H210	1.088903
C201	C204	1.543454
C201	C202	1.539253
C202	H211	1.090918
C202	C203	1.539927
C202	H212	1.088799
C203	H214	1.089248
C203	H213	1.090925
C204	C206	1.525028
C204	C205	1.529142
C205	H219	1.088635
C205	H220	1.087597
C205	H218	1.088696
C206	H221	1.084242
C206	H223	1.088106
C206	H222	1.087473
C207	H215	1.087270
C207	H217	1.088094
C207	H216	1.087957
O224	C228	1.221128
N225	C229	1.281319
N225	N226	1.310794
N226	H238	1.017499
N226	H237	1.008136
C227	C228	1.519973
C227	C236	1.514632
C227	C232	1.551915
C227	C233	1.550369
C228	C229	1.457876
C229	C230	1.512153
C230	H239	1.087758
C230	C231	1.537454
C230	C233	1.543598
C231	H241	1.089039
C231	H240	1.089453
C231	C232	1.540105
C232	H242	1.090579
C232	H243	1.089456
C233	C234	1.529749
C233	C235	1.525547
C234	H249	1.087666
C234	H248	1.088139
C234	H247	1.088177
C235	H251	1.087773
C235	H252	1.088314
C235	H250	1.084041
C236	H245	1.087825
C236	H246	1.087590
C236	H244	1.087286
O253	C257	1.219157
N254	N255	1.315777
N254	C258	1.280974
N255	H267	1.013537
N255	H266	1.006160
C256	C257	1.519823
C256	C265	1.513131
C256	C261	1.551518
C256	C262	1.549381
C257	C258	1.464508
C258	C259	1.513679
C259	C262	1.542339
C259	H268	1.088755
C259	C260	1.538618
C260	H270	1.089302
C260	H269	1.090630
C260	C261	1.539833
C261	H272	1.089181
C261	H271	1.091017
C262	C263	1.529461
C262	C264	1.524819
C263	H276	1.088612
C263	H277	1.087249
C263	H278	1.086034
C264	H280	1.086606
C264	H279	1.084287
C264	H281	1.087970
C265	H275	1.087329
C265	H274	1.087653
C265	H273	1.087236
O282	C286	1.217819
N283	N284	1.306305
N283	C287	1.282450
N284	H296	1.013228
N284	H295	1.012021
C285	C291	1.549724
C285	C286	1.525077
C285	C294	1.514135
C285	C290	1.549898
C286	C287	1.461143
C287	C288	1.515498
C288	C291	1.543562
C288	C289	1.539090
C288	H297	1.088949
C289	H299	1.089491
C289	H298	1.090755
C289	C290	1.540348
C290	H301	1.089471
C290	H300	1.090984
C291	C293	1.526122
C291	C292	1.529668
C292	H305	1.088342
C292	H307	1.087587
C292	H306	1.088494
C293	H310	1.088548
C293	H308	1.084215
C293	H309	1.087754
C294	H302	1.087489
C294	H303	1.088234
C294	H304	1.087526
O311	C315	1.217504
N312	C316	1.281800
N312	N313	1.309359
N313	H325	1.019945
N313	H324	1.009116
C314	C320	1.545021
C314	C323	1.511908
C314	C319	1.547481
C314	C315	1.529481
C315	C316	1.462624
C316	C317	1.515788
C317	H326	1.086652
C317	C318	1.538408
C317	C320	1.542758
C318	H328	1.089152
C318	H327	1.090177
C318	C319	1.539308
C319	H329	1.090655
C319	H330	1.089928
C320	C321	1.528087
C320	C322	1.524861
C321	H335	1.085739
C321	H334	1.087980
C321	H336	1.087980
C322	H339	1.087667
C322	H338	1.087717
C322	H337	1.084182
C323	H331	1.087551
C323	H332	1.085606
C323	H333	1.087520

Total SCF energy

	Value	Units
Total Energy	-8544.85980130	Eh
Nuclear Repulsion	51125.69248334	Eh
Electronic Energy	-59670.55228464	Eh
One Electron Energy	-113652.71992368	Eh
Two Electron Energy	53982.16763904	Eh
Potential Energy	-17059.65125517	Eh
Kinetic Energy	8514.79145387	Eh
Virial Ratio	2.00353131

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-35.46688	37.15950	1.69261
y	-7.67415	2.11938	-5.55477
z	17.65995	-14.74245	2.91750
μ [Debye]			16.51820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-8544.8598013	Eh
Final Single Point Energy	-8545.81412447
Nuclear Repulsion	51125.69248334	Eh

Report data

This HTML file

Title:	/Camphor-based/BUHYAE Cu_BUHYAE
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330713
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C124H180CuN24O10
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