OI_Click6a_ISOMERA

Title:	OI_Click6a_ISOMERA
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96453
Program:	TURBOMOLE 7.0
Author:	Aragay, Gemma
Formula:	C140H113N21O2
Calculation type:	Geometry optimization
Method(s):	DFT (b-p, ri-j, gridsize:m3)

ATOM INFO

Atomic coordinates [Å] (optimized)

276
OI_Click6a_ISOMERA
N	-5.881682	2.774906	1.620186
C	-5.440764	3.601544	0.623453
C	-4.283114	3.320134	-0.090250
C	-3.507456	2.166267	0.184089
C	-3.996119	1.323089	1.210555
C	-5.168027	1.639756	1.899635
O	-6.976265	3.076447	2.298620
H	-6.057952	4.491772	0.456892
H	-3.972621	4.012224	-0.887135
H	-3.480447	0.394433	1.502345
H	-5.599881	1.011165	2.686253
C	-2.289150	1.935310	-0.608093
C	-1.351867	0.893585	-0.677926
N	-0.464907	1.279269	-1.651572
N	-0.833360	2.506799	-2.154632
N	-1.904944	2.884185	-1.535880
O	3.982435	-1.122162	-3.949367
N	2.951973	-0.580595	-3.406905
C	2.431567	0.602764	-3.893835
H	2.973186	1.007673	-4.756553
C	1.322277	1.214468	-3.325248
H	0.958003	2.147104	-3.774661
C	0.673419	0.635990	-2.211949
C	1.199249	-0.572633	-1.719374
H	0.758551	-1.091953	-0.856941
C	2.313515	-1.155361	-2.323350
H	2.757002	-2.099524	-1.991688
N	-7.290452	3.905051	5.165958
H	-7.027038	3.597885	4.214225
N	-8.989759	1.481695	3.868957
H	-8.221655	1.892114	3.311881
N	-9.826810	3.450611	1.305131
H	-8.822010	3.298835	1.492902
N	-8.148467	5.882771	2.612019
H	-7.687560	4.977092	2.424699
N	-3.021838	-0.896092	3.682517
N	2.863750	-3.153430	0.271114
N	-5.718993	-0.531202	-1.024873
N	0.126170	-2.581200	-4.309754
C	-7.237141	5.218337	5.606498
C	-7.530246	5.208367	6.969100
H	-7.572209	6.085844	7.623800
C	-7.749792	3.849828	7.354452
H	-8.006218	3.492918	8.357927
C	-7.584700	3.054663	6.219847
C	-7.702322	1.550560	6.055914
C	-6.436754	0.935802	5.417828
C	-5.180217	1.567417	5.493705
H	-5.106834	2.559041	5.963282
C	-4.031992	0.963589	4.963781
H	-3.070346	1.500824	4.988894
C	-4.111787	-0.296272	4.322460
C	-5.374090	-0.933777	4.242623
H	-5.437436	-1.910853	3.739287
C	-6.506968	-0.333650	4.800273
H	-7.481450	-0.846248	4.751708
C	-1.840591	-0.846249	4.202412
H	-1.665394	-0.403328	5.213675
C	-0.659105	-1.367812	3.513474
C	0.612566	-1.236797	4.116251
H	0.694300	-0.768359	5.111032
C	1.761834	-1.675458	3.451273
H	2.752374	-1.550858	3.919475
C	1.667714	-2.262658	2.169337
C	0.386325	-2.422968	1.576732
H	0.330130	-2.911565	0.591147
C	-0.756816	-1.978838	2.234595
H	-1.757824	-2.093013	1.788907
C	2.887988	-2.645216	1.457974
H	3.849718	-2.464454	1.998382
C	4.047465	-3.370774	-0.441578
C	5.125834	-2.454308	-0.432612
H	5.057504	-1.539215	0.177652
C	6.243736	-2.662619	-1.249417
H	7.063490	-1.929423	-1.242104
C	6.330253	-3.786494	-2.091978
C	-9.234921	0.558055	1.042101
C	4.129021	-4.500888	-1.290846
H	3.288505	-5.212462	-1.300954
C	-7.845053	0.905165	7.456898
H	-8.754452	1.281565	7.970259
H	-7.923507	-0.197535	7.363576
C	-8.921145	1.198824	5.222541
C	-10.092792	0.522717	5.562766
H	-10.361713	0.164345	6.562683
C	-10.872747	0.383992	4.372387
H	-11.850604	-0.103255	4.288298
C	-10.162198	0.978012	3.330033
C	-10.457310	1.046200	1.842920
C	5.261461	-4.710749	-2.080480
H	5.325000	-5.606711	-2.719832
C	-8.296667	-0.333570	1.597552
H	-8.461117	-0.726249	2.611423
C	-7.157685	-0.709424	0.882244
H	-6.407947	-1.389785	1.314692
C	-6.914053	-0.184594	-0.407553
C	-7.903279	0.635457	-1.005701
H	-7.779242	0.970546	-2.047590
C	-9.045560	0.990211	-0.286946
H	-9.816483	1.624393	-0.753541
C	-5.142308	0.263345	-1.864149
H	-5.527851	1.288943	-2.085022
C	-3.921967	-0.142791	-2.550312
C	-3.337970	-1.401546	-2.251393
H	-3.838197	-2.032373	-1.500581
C	-2.179848	-1.803899	-2.897628
H	-1.705632	-2.776828	-2.695627
C	-1.576106	-0.964768	-3.870832
C	-2.145624	0.293642	-4.155431
H	-1.665534	0.958767	-4.888952
C	-3.310274	0.703168	-3.498935
H	-3.741681	1.692861	-3.711616
C	-0.387572	-1.427096	-4.577398
H	0.049309	-0.736102	-5.339774
C	1.186014	-3.096075	-5.045274
C	2.069725	-3.984016	-4.393241
H	1.869356	-4.240474	-3.341777
C	3.185591	-4.493521	-5.061351
H	3.870539	-5.169210	-4.529946
C	3.452817	-4.136587	-6.397629
C	2.507005	-3.339121	-7.077809
H	2.666662	-3.118670	-8.146009
C	1.392027	-2.820772	-6.420209
H	0.654544	-2.218275	-6.973221
C	-11.648277	0.113826	1.516507
H	-12.561893	0.432446	2.061119
H	-11.861417	0.135966	0.427971
C	-10.793913	2.461933	1.405173
C	-11.989117	3.005182	0.937806
H	-12.953733	2.487943	0.885678
C	-11.723887	4.350122	0.534408
H	-12.451336	5.058893	0.123978
C	-10.370726	4.604252	0.760629
C	-9.558947	5.858320	0.492837
C	-10.452052	6.874333	-0.262930
H	-9.879012	7.798912	-0.481636
H	-10.794569	6.436643	-1.222870
C	-9.086206	6.488025	1.790620
C	-9.386415	7.728225	2.353378
H	-10.097469	8.459823	1.953990
C	-8.596616	7.870255	3.535844
H	-8.590090	8.731244	4.213295
C	-7.829532	6.714315	3.673515
C	-6.776816	6.351363	4.703327
C	-6.467663	7.597865	5.568024
H	-5.682091	7.358282	6.313353
H	-6.106208	8.424974	4.922943
N	5.194070	-2.144561	-7.642765
H	4.823096	-1.830331	-6.741512
N	6.895538	0.325704	-6.355926
H	6.092595	0.055500	-5.780364
N	7.806826	-1.646893	-3.754807
H	6.798579	-1.465592	-3.786943
N	6.118097	-4.121554	-5.052655
H	5.510182	-3.361489	-4.730696
N	0.891212	2.709388	-6.282658
N	-4.992193	4.965803	-2.949478
N	3.780375	2.350819	-1.315893
N	-1.941495	4.581019	2.110278
C	5.161754	-3.466210	-8.064512
C	5.493930	-3.468758	-9.416592
H	5.572519	-4.354928	-10.056295
C	5.705442	-2.111055	-9.815558
H	5.988299	-1.765786	-10.816029
C	5.496877	-1.300289	-8.700761
C	5.602047	0.205772	-8.541293
C	4.338513	0.814510	-7.892977
C	3.080403	0.187043	-7.980491
H	3.006230	-0.803411	-8.453171
C	1.925116	0.801466	-7.478490
H	0.959485	0.273857	-7.528655
C	1.994472	2.073965	-6.861211
C	3.262122	2.697229	-6.751602
H	3.319823	3.681370	-6.261013
C	4.403865	2.084573	-7.276488
H	5.377180	2.598874	-7.218573
C	-0.280619	2.638599	-6.823567
H	-0.438088	2.139220	-7.811685
C	-1.475668	3.187040	-6.179381
C	-2.751653	2.931969	-6.735895
H	-2.829269	2.368211	-7.680437
C	-3.908586	3.359458	-6.076760
H	-4.901536	3.134151	-6.500464
C	-3.815901	4.054919	-4.847901
C	-2.535046	4.344101	-4.311094
H	-2.477929	4.874066	-3.350096
C	-1.385231	3.917484	-4.966660
H	-0.390189	4.117304	-4.544757
C	-5.032843	4.410064	-4.114707
H	-6.002132	4.161858	-4.614474
C	-6.145762	5.172016	-2.190105
C	-7.227756	4.259685	-2.154812
H	-7.194201	3.350694	-2.776509
C	-8.307190	4.465918	-1.285580
H	-9.132540	3.739713	-1.258848
C	-8.348274	5.579355	-0.424963
C	7.203933	1.227890	-3.522485
C	-6.185239	6.294362	-1.325498
H	-5.335515	6.994890	-1.340688
C	5.732284	0.847226	-9.945367
H	6.634421	0.469118	-10.470317
H	5.813765	1.949790	-9.854165
C	6.832070	0.554813	-7.722089
C	8.038677	1.145696	-8.090756
H	8.326307	1.437831	-9.106816
C	8.828906	1.297829	-6.908019
H	9.834358	1.729188	-6.849784
C	8.093003	0.797341	-5.836201
C	8.410457	0.749831	-4.351776
C	-7.273704	6.497066	-0.471663
H	-7.296510	7.376942	0.192577
C	6.226845	2.091879	-4.055838
H	6.340260	2.472353	-5.081039
C	5.115503	2.469456	-3.298918
H	4.342945	3.136101	-3.711459
C	4.939959	1.979553	-1.985050
C	5.964888	1.184262	-1.414751
H	5.896727	0.876118	-0.359378
C	7.077864	0.824822	-2.175848
H	7.877179	0.213029	-1.726820
C	3.258648	1.617706	-0.390660
H	3.658611	0.608408	-0.122951
C	2.077685	2.071190	0.335191
C	1.495198	3.323113	0.010461
H	1.960740	3.912980	-0.792753
C	0.365235	3.765511	0.680511
H	-0.117360	4.723504	0.436011
C	-0.221753	2.965646	1.693975
C	0.355976	1.719652	2.019976
H	-0.104484	1.094864	2.800779
C	1.497509	1.275056	1.346388
H	1.942456	0.299927	1.598213
C	-1.428141	3.425236	2.370871
H	-1.895859	2.713548	3.096304
C	-3.064183	5.034411	2.793836
C	-3.937755	5.914908	2.115013
H	-3.669878	6.225135	1.093250
C	-5.128651	6.337781	2.714302
H	-5.815639	6.996281	2.162126
C	-5.465141	5.922720	4.017673
C	-4.542195	5.127235	4.729678
H	-4.768271	4.859557	5.774687
C	-3.363295	4.680658	4.133896
H	-2.646496	4.078027	4.713887
C	9.601503	1.693543	-4.058147
H	10.507460	1.376730	-4.616230
H	9.836121	1.682823	-2.973884
C	8.770897	-0.662134	-3.918242
C	9.989512	-1.219575	-3.539302
H	10.961383	-0.713771	-3.561192
C	9.741065	-2.563282	-3.116541
H	10.490587	-3.281218	-2.765665
C	8.374224	-2.805561	-3.242430
C	7.568158	-4.062782	-2.971662
C	8.456180	-5.072143	-2.203630
H	9.356629	-5.336232	-2.796663
H	7.886826	-6.001876	-1.997219
C	7.125848	-4.684408	-4.284798
C	7.529261	-5.849677	-4.932691
H	8.325165	-6.526121	-4.601286
C	6.717807	-5.999886	-6.101717
H	6.778978	-6.812663	-6.834222
C	5.833033	-4.924490	-6.147785
C	4.727974	-4.589584	-7.134619
C	4.392839	-5.847690	-7.970172
H	4.066520	-6.669606	-7.300066
H	5.277707	-6.191742	-8.545891
H	3.575692	-5.621993	-8.685631
H	9.345555	2.730202	-4.359588
H	8.782645	-4.632154	-1.238907
H	4.838470	0.605192	-10.556436
H	-11.340675	7.144139	0.345065
H	-6.958785	1.147168	8.078923
H	-7.375095	7.940103	6.108717
H	-11.405613	-0.928037	1.811307
H	-1.264355	-0.053455	-0.139589

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

MOLECULAR INFO

Symmetry


Symmetry group of the molecule	c1
Symmetry operators:	c1(z)


Charge	-0
Multiplicity	1

Bond distances

Atom1	Atom2	Distance
N1	C6	1.369657
N1	O7	1.322616
N1	C2	1.367924
C2	C3	1.388783
C2	H8	1.095979
C3	H9	1.100191
C3	C4	1.417152
C4	C12	1.471449
C4	C5	1.415405
C5	H10	1.101572
C5	C6	1.395879
C6	H11	1.095624
C12	C13	1.403057
C12	N16	1.381581
C13	H276	1.092862
C13	N14	1.372384
N14	C23	1.422538
N14	N15	1.376829
N15	N16	1.293664
O17	N18	1.284294
N18	C19	1.381398
N18	C26	1.382779
C19	C21	1.388523
C19	H20	1.096168
C21	C23	1.412477
C21	H22	1.097487
C23	C24	1.407088
C24	H25	1.098954
C24	C26	1.394973
C26	H27	1.094588
N28	H29	1.034183
N28	C45	1.385793
N28	C40	1.386231
N30	C83	1.384526
N30	H31	1.033808
N30	C88	1.385190
N32	H33	1.033401
N32	C133	1.386800
N32	C128	1.386644
N34	H35	1.033334
N34	C138	1.385778
N34	C143	1.385626
N36	C57	1.291556
N36	C52	1.399036
N37	C71	1.398696
N37	C69	1.291319
N38	C101	1.291610
N38	C96	1.389025
N39	C115	1.389012
N39	C113	1.291325
C40	C41	1.393806
C40	C144	1.520317
C41	H42	1.095608
C41	C43	1.429100
C43	C45	1.395303
C43	H44	1.095491
C45	C46	1.517575
C46	C83	1.517813
C46	C80	1.549084
C46	C47	1.544909
C47	C48	1.408397
C47	C55	1.413440
C48	C50	1.401374
C48	H49	1.099639
C50	H51	1.101823
C50	C52	1.415948
C52	C53	1.416402
C53	C55	1.398048
C53	H54	1.100925
C55	H56	1.102148
C57	H58	1.117822
C57	C59	1.463753
C59	C60	1.413382
C59	C67	1.420715
C60	C62	1.398370
C60	H61	1.102589
C62	C64	1.413160
C62	H63	1.102682
C64	C69	1.463372
C64	C65	1.420859
C65	H66	1.101482
C65	C67	1.391692
C67	H68	1.101677
C69	H70	1.117873
C71	C78	1.416002
C71	C72	1.415228
C72	C74	1.400096
C72	H73	1.102037
C74	H75	1.099830
C74	C76	1.407299
C76	C90	1.413045
C76	C254	1.543563
C77	C99	1.410313
C77	C92	1.408488
C77	C89	1.540724
C78	C90	1.396419
C78	H79	1.101321
C80	H273	1.109483
C80	H81	1.110055
C80	H82	1.109419
C83	C84	1.394859
C84	C86	1.429886
C84	H85	1.095712
C86	H87	1.095758
C86	C88	1.394360
C88	C89	1.517644
C89	C128	1.519613
C89	C125	1.547343
C90	H91	1.102522
C92	C94	1.396500
C92	H93	1.099626
C94	H95	1.100913
C94	C96	1.413640
C96	C97	1.417333
C97	C99	1.395444
C97	H98	1.101455
C99	H100	1.101916
C101	C103	1.457738
C101	H102	1.117711
C103	C104	1.419461
C103	C111	1.410567
C104	H105	1.100858
C104	C106	1.385913
C106	H107	1.101034
C106	C108	1.419779
C108	C109	1.410299
C108	C113	1.457943
C109	C111	1.398252
C109	H110	1.100422
C111	H112	1.100380
C113	H114	1.117834
C115	C123	1.417279
C115	C116	1.412278
C116	C118	1.396826
C116	H117	1.100680
C118	C120	1.408705
C118	H119	1.099137
C120	C121	1.411792
C120	C264	1.540905
C121	H122	1.102334
C121	C123	1.394381
C123	H124	1.101229
C125	H127	1.109427
C125	H275	1.109626
C125	H126	1.110322
C128	C129	1.393579
C129	C131	1.428966
C129	H130	1.095781
C131	H132	1.095441
C131	C133	1.395279
C133	C134	1.517690
C134	C196	1.544638
C134	C135	1.549549
C134	C138	1.517977
C135	H272	1.110002
C135	H136	1.109529
C135	H137	1.109222
C138	C139	1.394603
C139	C141	1.429049
C139	H140	1.095603
C141	C143	1.394119
C141	H142	1.095575
C143	C144	1.516726
C144	C145	1.548238
C144	C240	1.540892
C145	H147	1.109454
C145	H146	1.109071
C145	H274	1.110364
N148	C160	1.387685
N148	C165	1.387027
N148	H149	1.024020
N150	C208	1.387976
N150	H151	1.024207
N150	C203	1.386694
N152	C253	1.388158
N152	H153	1.024921
N152	C248	1.387766
N154	H155	1.025143
N154	C258	1.386352
N154	C263	1.387543
N156	C172	1.398452
N156	C177	1.292587
N157	C191	1.396386
N157	C189	1.291610
N158	C216	1.389333
N158	C221	1.290624
N159	C233	1.291230
N159	C235	1.390411
C160	C161	1.392289
C160	C264	1.521459
C161	C163	1.430828
C161	H162	1.095762
C163	C165	1.394135
C163	H164	1.095518
C165	C166	1.518127
C166	C203	1.518514
C166	C200	1.549145
C166	C167	1.545119
C167	C168	1.408622
C167	C175	1.413291
C168	H169	1.099967
C168	C170	1.401501
C170	C172	1.416014
C170	H171	1.101513
C172	C173	1.416832
C173	H174	1.101154
C173	C175	1.398009
C175	H176	1.102362
C177	H178	1.118281
C177	C179	1.464208
C179	C187	1.418598
C179	C180	1.415240
C180	H181	1.102727
C180	C182	1.398463
C182	C184	1.415044
C182	H183	1.102831
C184	C185	1.418582
C184	C189	1.464463
C185	H186	1.098928
C185	C187	1.390627
C187	H188	1.099108
C189	H190	1.118434
C191	C192	1.415735
C191	C198	1.417308
C192	H193	1.101771
C192	C194	1.401169
C194	C196	1.407868
C194	H195	1.099677
C196	C210	1.413887
C197	C212	1.409129
C197	C219	1.411308
C197	C209	1.540118
C198	C210	1.398170
C198	H199	1.101364
C200	H201	1.110129
C200	H202	1.109326
C200	H271	1.109455
C203	C204	1.393183
C204	C206	1.430550
C204	H205	1.095651
C206	H207	1.095626
C206	C208	1.393139
C208	C209	1.518734
C209	C245	1.547709
C209	C248	1.520366
C210	H211	1.102686
C212	C214	1.396629
C212	H213	1.099391
C214	H215	1.100660
C214	C216	1.413177
C216	C217	1.417112
C217	C219	1.395414
C217	H218	1.101549
C219	H220	1.102190
C221	C223	1.458487
C221	H222	1.118177
C223	C224	1.418467
C223	C231	1.411720
C224	C226	1.386182
C224	H225	1.099921
C226	H227	1.100196
C226	C228	1.418255
C228	C229	1.411577
C228	C233	1.457663
C229	C231	1.398028
C229	H230	1.100925
C231	H232	1.101031
C233	H234	1.118711
C235	C236	1.413933
C235	C243	1.417875
C236	C238	1.398643
C236	H237	1.100908
C238	C240	1.408643
C238	H239	1.100215
C240	C241	1.411232
C241	C243	1.394343
C241	H242	1.102183
C243	H244	1.101524
C245	H246	1.110219
C245	H269	1.109522
C245	H247	1.109408
C248	C249	1.392609
C249	C251	1.430385
C249	H250	1.095832
C251	H252	1.095596
C251	C253	1.393844
C253	C254	1.517783
C254	C255	1.548310
C254	C258	1.518678
C255	H256	1.110063
C255	H257	1.109582
C255	H270	1.109441
C258	C259	1.392968
C259	C261	1.430959
C259	H260	1.095841
C261	C263	1.393350
C261	H262	1.095861
C263	C264	1.518934
C264	C265	1.547028
C265	H268	1.109301
C265	H266	1.109537
C265	H267	1.110323

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-2233.086571	2234.426558	1.339987
y	2026.609014	-2027.581615	-0.972601
z	-2550.878373	2550.725231	-0.153142
μ [Debye]			4.2265

Quadrupole moment

	NUC	ELEC	TOTAL
xx	146372.800449	-147140.241012	-767.440563
yy	45357.548672	-46077.936986	-720.388314
zz	77597.707031	-78286.657316	-688.950285
xy	-49716.249967	49736.759041	20.509073
xz	-60735.236353	60788.039634	52.803281
yz	16657.609127	-16683.754523	-26.145396


1/3 trace	-725.593054
Anisotropy	127.900996

Orbitals specifications


Serial	1
Label	a
Occupied orbitals	558
Secondary orbitals	1950
Number of basis functions	2508

Frontier orbitals

All Homo/Lumo range:

Final results


Total energy b-p	-6699.262921710	Eh
Empirical dispersive energy correction	-0.950113025

Report data

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GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Symmetry

Bond distances

JOB |

Electrostatic moments

Charge

Dipole moment

Quadrupole moment

Orbitals specifications

Frontier orbitals

Final results