OI_Click6c

Title:	OI_Click6c
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96449
Program:	TURBOMOLE 7.0
Author:	Aragay, Gemma
Formula:	C142H117N21O2
Calculation type:	Geometry optimization
Method(s):	DFT (b-p, ri-j, gridsize:m3)

ATOM INFO

Atomic coordinates [Å] (optimized)

282
OI_Click6c
N	-5.192535	2.060873	3.009760
C	-4.825133	2.946555	2.042881
C	-3.638188	2.782132	1.354201
C	-2.787650	1.687643	1.630083
C	-3.221742	0.760059	2.601855
C	-4.423480	0.966016	3.274739
O	-6.305338	2.280148	3.691599
H	-5.513661	3.784183	1.884482
H	-3.353356	3.511596	0.584015
H	-2.637607	-0.134769	2.868644
H	-4.826512	0.287717	4.035410
C	-1.524088	1.630475	0.899461
C	-0.609331	0.607197	0.615955
N	0.337111	1.210933	-0.155569
N	0.051320	2.530269	-0.325484
N	-1.062474	2.779207	0.294548
C	1.869392	-0.735594	-0.563243
H	1.007636	-1.420771	-0.707683
H	2.164419	-0.811535	0.509197
O	6.201214	-2.509067	-3.699074
N	5.164009	-2.087888	-2.996569
C	5.041083	-0.764415	-2.713122
H	5.827229	-0.114235	-3.115666
C	3.973020	-0.305994	-1.954394
H	3.925515	0.774688	-1.772370
C	3.012734	-1.198517	-1.437622
C	3.170116	-2.557483	-1.771259
H	2.470144	-3.316053	-1.398386
C	4.236284	-2.981421	-2.555486
H	4.414936	-4.025644	-2.840027
N	-6.463005	2.946109	6.434223
H	-6.255761	2.645240	5.466030
N	-8.119974	0.583237	4.998976
H	-7.330819	1.052139	4.521577
N	-8.887943	2.691054	2.530553
H	-7.900535	2.589075	2.820534
N	-7.221277	5.029115	3.940789
H	-6.880812	4.066674	3.781616
N	-2.288392	-1.635955	4.820971
N	3.550317	-3.701602	1.113249
N	-4.384002	-1.482768	0.347318
N	0.988717	-4.462566	-3.344637
C	-6.277066	4.238190	6.892637
C	-6.569793	4.232108	8.257181
H	-6.526171	5.096276	8.929317
C	-6.928394	2.895025	8.617939
H	-7.211629	2.546599	9.617499
C	-6.847468	2.108389	7.467306
C	-7.023410	0.608675	7.278931
C	-5.727727	-0.019011	6.706902
C	-4.468609	0.585001	6.897538
H	-4.408787	1.517946	7.476754
C	-3.307835	0.039420	6.334109
H	-2.349400	0.572858	6.434519
C	-3.374334	-1.138161	5.549738
C	-4.630086	-1.776427	5.401437
H	-4.679607	-2.697535	4.801292
C	-5.778518	-1.232280	5.984433
H	-6.751334	-1.732206	5.852745
C	-1.083557	-1.577314	5.282658
H	-0.868567	-1.221576	6.320281
C	0.078626	-1.987334	4.492745
C	1.367098	-1.907062	5.069267
H	1.475319	-1.541885	6.104167
C	2.496409	-2.284580	4.337943
H	3.497492	-2.218884	4.796254
C	2.369444	-2.759243	3.012223
C	1.075764	-2.839605	2.430746
H	0.987952	-3.220539	1.400926
C	-0.050018	-2.458310	3.157439
H	-1.060740	-2.527046	2.723325
C	3.575564	-3.159342	2.285425
H	4.541220	-2.995069	2.824481
C	4.752636	-3.990621	0.455635
C	5.840370	-3.087684	0.425385
H	5.753128	-2.112482	0.932355
C	6.999916	-3.391943	-0.299554
H	7.826502	-2.669076	-0.318553
C	7.120440	-4.596907	-1.018097
C	-7.998105	-0.181965	2.159170
C	4.861827	-5.198039	-0.275253
H	4.010255	-5.896203	-0.266519
C	-7.284287	-0.047125	8.655536
H	-8.214854	0.355761	9.107642
H	-7.392142	-1.145400	8.540695
C	-8.180520	0.285173	6.346555
C	-9.363726	-0.428514	6.551916
H	-9.722320	-0.819201	7.511158
C	-10.013995	-0.564875	5.282914
H	-10.965947	-1.073273	5.090813
C	-9.212820	0.068504	4.331467
C	-9.341165	0.206654	2.821537
C	6.029305	-5.495488	-0.985028
H	6.103119	-6.442904	-1.543007
C	-7.236050	-1.249777	2.679757
H	-7.595839	-1.773727	3.578508
C	-6.050315	-1.656871	2.063676
H	-5.462694	-2.501305	2.455191
C	-5.557526	-0.989309	0.915307
C	-6.325889	0.076958	0.385331
H	-5.999391	0.590530	-0.532482
C	-7.528116	0.454615	0.991642
H	-8.123458	1.262879	0.547364
C	-3.650226	-0.789754	-0.460745
H	-3.844860	0.286112	-0.690469
C	-2.520103	-1.401390	-1.161718
C	-2.184201	-2.765193	-0.943585
H	-2.777188	-3.325806	-0.204245
C	-1.160485	-3.369454	-1.668066
H	-0.898880	-4.429605	-1.523580
C	-0.435745	-2.624539	-2.635416
C	-0.748085	-1.258247	-2.825800
H	-0.172800	-0.673262	-3.559520
C	-1.776635	-0.650231	-2.101519
H	-2.018027	0.412353	-2.266851
C	0.638226	-3.218629	-3.424787
H	1.190222	-2.503457	-4.081479
C	2.065514	-4.894806	-4.126324
C	2.949280	-5.856543	-3.579777
H	2.690543	-6.309596	-2.609787
C	4.168841	-6.141340	-4.209883
H	4.880928	-6.838735	-3.740507
C	4.521070	-5.517551	-5.425476
C	3.562343	-4.688035	-6.044973
H	3.786219	-4.272540	-7.041318
C	2.358294	-4.372067	-5.411454
H	1.630720	-3.714101	-5.912877
C	-10.413114	-0.787100	2.311517
H	-11.400230	-0.567636	2.769973
H	-10.510667	-0.710369	1.209061
C	-9.757619	1.618599	2.439417
C	-10.965121	2.112925	1.945236
H	-11.875080	1.529703	1.764909
C	-10.799420	3.516451	1.724014
H	-11.555444	4.203277	1.327621
C	-9.493911	3.855074	2.085999
C	-8.720941	5.147698	1.870686
C	-9.667777	6.200995	1.245166
H	-9.114787	7.142555	1.048926
H	-10.068318	5.827018	0.281066
C	-8.144953	5.709983	3.161545
C	-8.309962	6.969726	3.739976
H	-8.968943	7.764243	3.372746
C	-7.462744	7.038305	4.889034
H	-7.356292	7.892991	5.566363
C	-6.794311	5.818530	4.994597
C	-5.749142	5.348785	5.993943
C	-5.343613	6.551599	6.883401
H	-4.568827	6.240391	7.613512
H	-4.931549	7.367362	6.254646
N	6.247823	-3.239322	-6.401696
H	6.065648	-2.999555	-5.412106
N	7.936891	-0.704436	-5.075030
H	7.281970	-1.272551	-4.512103
N	8.834687	-2.625561	-2.638709
H	7.851214	-2.496683	-2.930467
N	7.151715	-5.167849	-3.954359
H	6.673810	-4.262442	-3.812090
N	1.749518	1.333072	-4.451689
N	-4.282332	4.015571	-1.664979
N	5.324935	2.006819	0.080205
N	-0.770102	3.865229	3.436134
C	6.247874	-4.520247	-6.929538
C	6.439552	-4.389006	-8.306073
H	6.488413	-5.210421	-9.029669
C	6.543768	-2.993652	-8.600620
H	6.702644	-2.550954	-9.590038
C	6.413013	-2.294453	-7.398371
C	6.439670	-0.797750	-7.117307
C	5.212241	-0.328898	-6.296082
C	4.007780	-1.057662	-6.260797
H	3.965195	-2.047612	-6.735300
C	2.858684	-0.538008	-5.647260
H	1.930726	-1.131701	-5.636113
C	2.877417	0.738339	-5.036777
C	4.103993	1.446070	-5.012662
H	4.131709	2.429300	-4.517587
C	5.238353	0.927011	-5.646510
H	6.174208	1.508489	-5.653440
C	0.596954	1.242409	-5.033434
H	0.485779	0.721995	-6.017237
C	-0.630984	1.813916	-4.470241
C	-1.884842	1.482975	-5.039034
H	-1.924596	0.811550	-5.913129
C	-3.070630	1.977260	-4.484317
H	-4.043011	1.693484	-4.920776
C	-3.034639	2.829100	-3.353778
C	-1.775903	3.184710	-2.804730
H	-1.755674	3.842319	-1.924214
C	-0.596723	2.683040	-3.349642
H	0.374656	2.953515	-2.911456
C	-4.281693	3.299077	-2.740281
H	-5.224993	2.987013	-3.253484
C	-5.444465	4.346811	-0.961476
C	-6.635118	3.578261	-0.985168
H	-6.719376	2.711885	-1.660101
C	-7.684819	3.863404	-0.105265
H	-8.600482	3.251627	-0.126310
C	-7.586793	4.903780	0.842548
C	8.473696	0.397043	-2.272684
C	-5.380512	5.446255	-0.067809
H	-4.460785	6.051936	-0.056055
C	6.365183	-0.047151	-8.471460
H	7.232995	-0.308820	-9.111863
H	6.369665	1.048999	-8.301914
C	7.718460	-0.387569	-6.402860
C	8.806211	0.377661	-6.824969
H	8.949852	0.796833	-7.827156
C	9.693027	0.518792	-5.710534
H	10.640231	1.069481	-5.701191
C	9.129928	-0.161773	-4.629126
C	9.561754	-0.239261	-3.173444
C	-6.434823	5.720419	0.812893
H	-6.353612	6.554932	1.528807
C	7.670922	1.463651	-2.730241
H	7.825655	1.847968	-3.751539
C	6.678847	2.022371	-1.913074
H	6.038128	2.841692	-2.276419
C	6.429835	1.505787	-0.617521
C	7.298540	0.498600	-0.124864
H	7.198364	0.144408	0.913619
C	8.300915	-0.035365	-0.940454
H	8.981336	-0.806175	-0.542795
C	4.706383	1.265459	0.942456
H	5.015095	0.206636	1.133451
C	3.513557	1.699529	1.667417
C	2.955206	2.993778	1.497982
H	3.476875	3.704439	0.838393
C	1.757528	3.333027	2.122731
H	1.295477	4.321662	1.982249
C	1.076477	2.390898	2.938723
C	1.643535	1.109555	3.124928
H	1.123705	0.369167	3.752964
C	2.848068	0.772273	2.503767
H	3.280216	-0.229809	2.654599
C	-0.211557	2.708441	3.558848
H	-0.698695	1.868277	4.116560
C	-1.977202	4.162642	4.069551
C	-2.830909	5.115430	3.463450
H	-2.506832	5.564499	2.511947
C	-4.059072	5.452287	4.044791
H	-4.715203	6.187181	3.552035
C	-4.463627	4.883762	5.271243
C	-3.589402	3.970812	5.898081
H	-3.864352	3.567748	6.884589
C	-2.376355	3.602993	5.310177
H	-1.697971	2.916547	5.841429
C	10.850251	0.598890	-2.987840
H	11.676337	0.188627	-3.606078
H	11.161525	0.589640	-1.923295
C	9.831321	-1.666083	-2.714562
C	10.978054	-2.230591	-2.152455
H	11.952782	-1.740507	-2.051985
C	10.647381	-3.553044	-1.721400
H	11.326056	-4.266015	-1.240118
C	9.303580	-3.775867	-2.026875
C	8.417768	-4.986363	-1.766844
C	9.184684	-5.969325	-0.847245
H	10.123615	-6.308026	-1.332694
H	8.558594	-6.859956	-0.633689
C	8.059744	-5.703330	-3.060499
C	8.452497	-6.942156	-3.569519
H	9.168039	-7.632338	-3.108120
C	7.749346	-7.145539	-4.799528
H	7.823723	-8.022724	-5.451991
C	6.941232	-6.027681	-5.017306
C	5.900838	-5.743654	-6.089607
C	5.783011	-6.976709	-7.016195
H	5.502971	-7.872429	-6.424313
H	6.747975	-7.175360	-7.528957
H	5.000717	-6.804282	-7.783542
H	10.666094	1.650695	-3.288284
H	9.440298	-5.473820	0.112087
H	5.432973	-0.321631	-9.006897
H	-10.515735	6.419020	1.927599
H	-6.437337	0.155536	9.342949
H	-6.221138	6.941013	7.440888
H	-10.127307	-1.826289	2.575416
H	-0.574370	-0.452013	0.885654
C	1.481704	0.698409	-0.897291
H	2.311675	1.397055	-0.675467
H	1.258729	0.793420	-1.983633

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	O7	1.323373
N1	C2	1.361717
N1	C6	1.363954
C2	H8	1.095802
C2	C3	1.382083
C3	H9	1.098378
C3	C4	1.413305
C4	C5	1.411804
C4	C12	1.460707
C5	H10	1.101412
C5	C6	1.392611
C6	H11	1.095968
C12	C13	1.401519
C12	N16	1.377894
C13	H279	1.093565
C13	N14	1.362166
N14	C280	1.457027
N14	N15	1.360587
N15	N16	1.298825
C17	H19	1.114870
C17	C26	1.511974
C17	C280	1.522582
C17	H18	1.110385
O20	N21	1.321627
N21	C29	1.361481
N21	C22	1.359056
C22	C24	1.388012
C22	H23	1.096723
C24	H25	1.096933
C24	C26	1.409184
C26	C27	1.408145
C27	C29	1.389766
C27	H28	1.097463
C29	H30	1.096942
N31	C43	1.383544
N31	C48	1.384503
N31	H32	1.034828
N33	C86	1.381477
N33	H34	1.034671
N33	C91	1.380156
N35	H36	1.034148
N35	C136	1.385557
N35	C131	1.383764
N37	C141	1.387076
N37	C146	1.384192
N37	H38	1.033221
N39	C60	1.291596
N39	C55	1.399347
N40	C72	1.291774
N40	C74	1.400556
N41	C104	1.292928
N41	C99	1.394013
N42	C118	1.399055
N42	C116	1.294854
C43	C44	1.395603
C43	C147	1.523081
C44	C46	1.430571
C44	H45	1.095653
C46	C48	1.396173
C46	H47	1.095784
C48	C49	1.521704
C49	C83	1.546988
C49	C86	1.520816
C49	C50	1.549194
C50	C58	1.412998
C50	C51	1.409450
C51	H52	1.099753
C51	C53	1.400895
C53	H54	1.101470
C53	C55	1.416459
C55	C56	1.416435
C56	C58	1.398169
C56	H57	1.100484
C58	H59	1.101652
C60	C62	1.463813
C60	H61	1.117780
C62	C63	1.413853
C62	C70	1.421763
C63	H64	1.102762
C63	C65	1.397390
C65	H66	1.102966
C65	C67	1.413845
C67	C72	1.463912
C67	C68	1.420628
C68	H69	1.101523
C68	C70	1.393145
C70	H71	1.102151
C72	H73	1.118060
C74	C75	1.413993
C74	C81	1.415619
C75	C77	1.400949
C75	H76	1.102565
C77	H78	1.098245
C77	C79	1.408108
C79	C93	1.413901
C79	C257	1.547695
C80	C95	1.411368
C80	C102	1.410407
C80	C92	1.547116
C81	H82	1.101220
C81	C93	1.398306
C83	H84	1.110258
C83	H276	1.109474
C83	H85	1.109518
C86	C87	1.396960
C87	H88	1.096071
C87	C89	1.432414
C89	H90	1.096168
C89	C91	1.395816
C91	C92	1.521659
C92	C131	1.520868
C92	C128	1.548141
C93	H94	1.101992
C95	H96	1.100783
C95	C97	1.396872
C97	H98	1.100750
C97	C99	1.416769
C99	C100	1.417103
C100	H101	1.101243
C100	C102	1.398423
C102	H103	1.097773
C104	H105	1.117203
C104	C106	1.463775
C106	C114	1.414287
C106	C107	1.421398
C107	H108	1.101155
C107	C109	1.392120
C109	H110	1.101469
C109	C111	1.419828
C111	C112	1.414410
C111	C116	1.459268
C112	C114	1.397205
C112	H113	1.100685
C114	H115	1.102130
C116	H117	1.116877
C118	C126	1.417934
C118	C119	1.415872
C119	C121	1.401953
C119	H120	1.101400
C121	C123	1.410973
C121	H122	1.101699
C123	C267	1.547886
C123	C124	1.411039
C124	C126	1.396752
C124	H125	1.102480
C126	H127	1.101685
C128	H278	1.109614
C128	H130	1.109420
C128	H129	1.110291
C131	C132	1.395218
C132	C134	1.430483
C132	H133	1.095761
C134	H135	1.095640
C134	C136	1.396443
C136	C137	1.521421
C137	C138	1.548292
C137	C199	1.550115
C137	C141	1.521264
C138	H275	1.110082
C138	H139	1.109433
C138	H140	1.108955
C141	C142	1.395981
C142	C144	1.429271
C142	H143	1.095614
C144	C146	1.394918
C144	H145	1.095717
C146	C147	1.520438
C147	C243	1.546314
C147	C148	1.549952
C148	H277	1.110174
C148	H150	1.109323
C148	H149	1.109146
N151	H152	1.034390
N151	C163	1.385419
N151	C168	1.383267
N153	H154	1.033714
N153	C211	1.384431
N153	C206	1.382479
N155	C256	1.384704
N155	H156	1.033901
N155	C251	1.385508
N157	H158	1.033632
N157	C261	1.382116
N157	C266	1.383283
N159	C175	1.402922
N159	C180	1.294237
N160	C192	1.292145
N160	C194	1.398281
N161	C219	1.399521
N161	C224	1.294488
N162	C236	1.290422
N162	C238	1.395264
C163	C164	1.395999
C163	C267	1.524022
C164	C166	1.429905
C164	H165	1.095766
C166	H167	1.095524
C166	C168	1.396917
C168	C169	1.523098
C169	C206	1.521179
C169	C203	1.550057
C169	C170	1.549456
C170	C171	1.408215
C170	C178	1.414190
C171	C173	1.402459
C171	H172	1.098620
C173	C175	1.414957
C173	H174	1.101681
C175	C176	1.416317
C176	H177	1.101185
C176	C178	1.399271
C178	H179	1.101811
C180	H181	1.118507
C180	C182	1.466847
C182	C183	1.416054
C182	C190	1.418553
C183	H184	1.102921
C183	C185	1.399329
C185	C187	1.415996
C185	H186	1.102974
C187	C188	1.418566
C187	C192	1.467106
C188	H189	1.099167
C188	C190	1.392503
C190	H191	1.099428
C192	H193	1.118292
C194	C201	1.418276
C194	C195	1.417352
C195	H196	1.101473
C195	C197	1.399074
C197	H198	1.101432
C197	C199	1.410794
C199	C213	1.412378
C200	C222	1.411264
C200	C215	1.411189
C200	C212	1.549233
C201	H202	1.101311
C201	C213	1.400848
C203	H274	1.109526
C203	H205	1.109194
C203	H204	1.109813
C206	C207	1.395334
C207	C209	1.431198
C207	H208	1.095773
C209	H210	1.095691
C209	C211	1.396314
C211	C212	1.520358
C212	C251	1.522845
C212	C248	1.548280
C213	H214	1.102516
C215	H216	1.102131
C215	C217	1.401479
C217	C219	1.416800
C217	H218	1.101739
C219	C220	1.418374
C220	H221	1.101787
C220	C222	1.398235
C222	H223	1.102386
C224	C226	1.461785
C224	H225	1.119325
C226	C234	1.414977
C226	C227	1.419699
C227	H228	1.101016
C227	C229	1.392779
C229	H230	1.100285
C229	C231	1.420310
C231	C232	1.413530
C231	C236	1.464384
C232	C234	1.396603
C232	H233	1.101284
C234	H235	1.101667
C236	H237	1.119920
C238	C246	1.418338
C238	C239	1.415620
C239	C241	1.399934
C239	H240	1.100930
C241	C243	1.411053
C241	H242	1.101538
C243	C244	1.410912
C244	C246	1.397285
C244	H245	1.100572
C246	H247	1.101654
C248	H272	1.109267
C248	H249	1.110384
C248	H250	1.109158
C251	C252	1.396291
C252	C254	1.429697
C252	H253	1.095615
C254	H255	1.095701
C254	C256	1.395982
C256	C257	1.522360
C257	C258	1.549205
C257	C261	1.521764
C258	H273	1.109586
C258	H260	1.109423
C258	H259	1.109942
C261	C262	1.395723
C262	C264	1.431331
C262	H263	1.096012
C264	C266	1.396453
C264	H265	1.095762
C266	C267	1.520829
C267	C268	1.546892
C268	H271	1.109295
C268	H269	1.109532
C268	H270	1.110649
C280	H281	1.107323
C280	H282	1.113052

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-34.605660	35.081151	0.475491
y	51.938435	-52.798088	-0.859653
z	14.784340	-14.584915	0.199424
μ [Debye]			2.5479

Quadrupole moment

	NUC	ELEC	TOTAL
xx	145410.962240	-146203.836771	-792.874531
yy	44426.555989	-45160.031887	-733.475898
zz	70641.682430	-71359.907136	-718.224706
xy	-47045.066779	47070.890822	25.824043
xz	-67578.313069	67643.804013	65.490944
yz	25198.185057	-25228.259094	-30.074036


1/3 trace	-748.191712
Anisotropy	149.157213

Orbitals specifications


Serial	1
Label	a
Occupied orbitals	566
Secondary orbitals	1978
Number of basis functions	2544

Frontier orbitals

All Homo/Lumo range:

Final results


Total energy b-p	-6777.879199661	Eh
Empirical dispersive energy correction	-0.989045145

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