OI_Click7b

Title:	OI_Click7b
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96450
Program:	TURBOMOLE 7.0
Author:	Aragay, Gemma
Formula:	C141H115N21O2
Calculation type:	Geometry optimization
Method(s):	DFT (b-p, ri-j, gridsize:m3)

ATOM INFO

Atomic coordinates [Å] (optimized)

279
OI_Click7b
N	-5.030413	0.312638	2.035380
C	-4.917474	0.933436	0.821493
C	-3.759810	0.827617	0.066138
C	-2.636275	0.068200	0.494758
C	-2.835271	-0.665137	1.689972
C	-4.015227	-0.524454	2.432286
O	-6.091940	0.525910	2.776638
H	-5.785394	1.534903	0.525505
H	-3.730949	1.367124	-0.893038
H	-2.062691	-1.329567	2.105030
H	-4.190754	-1.034069	3.387440
C	-1.137623	1.574852	-0.833017
C	-1.396973	0.311234	-0.275572
N	-0.301212	-0.434056	-0.703996
N	0.511011	0.335604	-1.472174
N	0.014504	1.544671	-1.541546
C	0.152032	-1.814755	-0.409957
H	-0.715636	-2.491631	-0.554977
H	0.431743	-1.837196	0.668636
O	4.510561	-3.749792	-3.512223
N	3.533333	-3.315743	-2.801478
C	3.591539	-2.079153	-2.187858
H	4.531242	-1.539586	-2.365743
C	2.533152	-1.576344	-1.438263
H	2.645852	-0.568880	-1.027404
C	1.331998	-2.302013	-1.254461
C	1.316607	-3.580180	-1.848311
H	0.441038	-4.238087	-1.748486
C	2.389504	-4.059595	-2.603988
H	2.410384	-5.037221	-3.099078
N	-6.614250	1.576298	5.585776
H	-6.262388	1.163643	4.707151
N	-8.272799	-0.890574	4.340580
H	-7.442401	-0.533911	3.842761
N	-9.042774	0.977387	1.673527
H	-8.036216	0.868556	1.864736
N	-7.397503	3.435268	2.905410
H	-6.987413	2.500248	2.768665
N	-2.472310	-3.038997	4.478850
N	3.130162	-4.912928	0.577601
N	-4.673550	-2.949757	-0.587314
N	0.339868	-5.515270	-4.812057
C	-6.486482	2.917156	5.910161
C	-6.907116	3.064604	7.230705
H	-6.943328	4.004223	7.793147
C	-7.280118	1.770877	7.712077
H	-7.654719	1.532497	8.713839
C	-7.079174	0.858722	6.676931
C	-7.245359	-0.648869	6.645897
C	-5.938299	-1.322333	6.176532
C	-4.684408	-0.713648	6.378471
H	-4.636770	0.252485	6.903335
C	-3.511516	-1.298790	5.886753
H	-2.548561	-0.773992	5.991504
C	-3.570335	-2.510603	5.155783
C	-4.823295	-3.149668	4.997128
H	-4.860899	-4.098773	4.440532
C	-5.980030	-2.573975	5.524716
H	-6.952300	-3.077995	5.402566
C	-1.281802	-3.012251	4.976112
H	-1.080931	-2.667136	6.020268
C	-0.128500	-3.440608	4.186412
C	1.168655	-3.427323	4.746133
H	1.304822	-3.115816	5.795326
C	2.273896	-3.797134	3.972269
H	3.286380	-3.781198	4.409771
C	2.104337	-4.180882	2.623494
C	0.799107	-4.211605	2.068600
H	0.696308	-4.530964	1.020261
C	-0.299419	-3.849289	2.836852
H	-1.321768	-3.869198	2.427845
C	3.262173	-4.534428	1.804029
H	4.261501	-4.482737	2.303078
C	4.250127	-5.202816	-0.200149
C	5.457812	-4.469055	-0.133208
H	5.525730	-3.586685	0.522797
C	6.554660	-4.840627	-0.917035
H	7.489502	-4.265732	-0.839481
C	6.481232	-5.938014	-1.798481
C	-8.189799	-1.827953	1.483213
C	4.159369	-6.277206	-1.115187
H	3.210902	-6.832594	-1.175890
C	-7.552497	-1.160023	8.073080
H	-8.500468	-0.722814	8.450818
H	-7.649377	-2.265343	8.068556
C	-8.370313	-1.056771	5.712627
C	-9.556614	-1.746524	5.959737
H	-9.938719	-2.035081	6.945405
C	-10.172277	-2.015923	4.697097
H	-11.123099	-2.535981	4.534638
C	-9.348524	-1.486045	3.704516
C	-9.505489	-1.458472	2.196250
C	5.263671	-6.645414	-1.885346
H	5.190195	-7.506246	-2.567724
C	-7.202560	-2.628002	2.092327
H	-7.356071	-2.984734	3.120207
C	-6.036744	-2.982783	1.406856
H	-5.268133	-3.613760	1.879122
C	-5.815860	-2.529765	0.086175
C	-6.813827	-1.739666	-0.535668
H	-6.686305	-1.435496	-1.586490
C	-7.981232	-1.408502	0.153460
H	-8.763687	-0.819161	-0.348724
C	-4.086489	-2.182892	-1.444039
H	-4.370037	-1.111328	-1.576305
C	-3.019972	-2.692592	-2.301177
C	-2.851706	-4.095340	-2.444616
H	-3.529958	-4.756901	-1.884017
C	-1.873143	-4.597770	-3.291132
H	-1.728263	-5.679782	-3.434244
C	-1.005474	-3.711732	-3.979737
C	-1.146667	-2.317525	-3.809860
H	-0.424961	-1.638586	-4.289915
C	-2.168254	-1.811146	-3.000058
H	-2.293840	-0.722575	-2.889850
C	0.099900	-4.245108	-4.771637
H	0.772879	-3.498684	-5.258200
C	1.475463	-5.970038	-5.480936
C	2.239238	-6.980601	-4.850509
H	1.845730	-7.433829	-3.927020
C	3.496736	-7.329259	-5.351446
H	4.113936	-8.072584	-4.821841
C	3.999429	-6.728958	-6.523817
C	3.167386	-5.832302	-7.227523
H	3.514597	-5.410056	-8.183426
C	1.931185	-5.437498	-6.709472
H	1.310065	-4.707560	-7.251095
C	-10.576218	-2.495112	1.778389
H	-11.557082	-2.262496	2.243728
H	-10.701467	-2.491007	0.675953
C	-9.941072	-0.074678	1.745141
C	-11.170880	0.402132	1.297796
H	-12.100691	-0.174772	1.236995
C	-10.994753	1.773971	0.932890
H	-11.765208	2.444043	0.535980
C	-9.660487	2.109506	1.163135
C	-8.903054	3.384288	0.843389
C	-9.863726	4.376312	0.141772
H	-9.320944	5.304849	-0.131139
H	-10.264964	3.922049	-0.787092
C	-8.346359	4.039599	2.093368
C	-8.550274	5.325356	2.593382
H	-9.239863	6.071010	2.182945
C	-7.694240	5.495388	3.724397
H	-7.611481	6.391836	4.348662
C	-6.982726	4.309734	3.896646
C	-5.934222	3.932895	4.925067
C	-5.510866	5.207907	5.697037
H	-4.742155	4.955523	6.455524
H	-5.088514	5.954353	4.993103
N	5.832725	-4.562635	-7.286532
H	5.167470	-4.299993	-6.550827
N	7.759284	-2.206458	-5.918015
H	7.413973	-3.109807	-5.582293
N	8.254623	-4.045770	-3.336900
H	7.291144	-3.704020	-3.230008
N	6.472492	-6.578030	-4.771025
H	5.882905	-5.761835	-4.572028
N	1.114693	-0.563695	-5.824957
N	-4.547341	2.289870	-2.801737
N	5.221003	0.388195	-0.331682
N	-1.006521	2.105638	2.543580
C	5.991817	-5.857595	-7.763186
C	6.708873	-5.765692	-8.953521
H	7.028340	-6.609772	-9.575431
C	6.947529	-4.379196	-9.216827
H	7.483054	-3.960654	-10.076873
C	6.370966	-3.647912	-8.181743
C	6.241353	-2.152247	-7.960614
C	4.868206	-1.857614	-7.308648
C	3.685791	-2.229271	-7.993297
H	3.763160	-2.813266	-8.925051
C	2.424447	-1.856193	-7.523972
H	1.526228	-2.145024	-8.093314
C	2.302537	-1.101589	-6.328079
C	3.473501	-0.837152	-5.582532
H	3.364676	-0.300347	-4.627554
C	4.735437	-1.193659	-6.074572
H	5.632601	-0.940919	-5.493270
C	0.069112	-0.347458	-6.552898
H	0.017606	-0.600903	-7.640417
C	-1.124751	0.262725	-5.956961
C	-2.398080	0.107056	-6.551017
H	-2.491644	-0.448990	-7.498706
C	-3.541599	0.611091	-5.918991
H	-4.536701	0.448263	-6.366063
C	-3.431535	1.309844	-4.694510
C	-2.143894	1.522698	-4.139122
H	-2.063486	2.098967	-3.207968
C	-1.011017	0.997429	-4.747100
H	-0.017971	1.132031	-4.293199
C	-4.625703	1.762909	-3.979778
H	-5.606297	1.615932	-4.495326
C	-5.672957	2.588053	-2.028639
C	-6.842015	1.788386	-2.014086
H	-6.919442	0.922398	-2.690444
C	-7.865413	2.044187	-1.092651
H	-8.761798	1.405098	-1.075967
C	-7.762091	3.096345	-0.160156
C	8.198608	-1.133660	-2.918725
C	-5.580679	3.662997	-1.110370
H	-4.668189	4.279643	-1.117813
C	6.281896	-1.427999	-9.331377
H	7.274560	-1.560578	-9.809812
H	6.097732	-0.342337	-9.195569
C	7.387531	-1.625447	-7.119201
C	8.207577	-0.512169	-7.300529
H	8.173642	0.178484	-8.149990
C	9.088327	-0.431814	-6.177125
H	9.841850	0.343088	-5.996385
C	8.790285	-1.495576	-5.325988
C	9.226860	-1.750802	-3.897116
C	-6.615360	3.919144	-0.205051
H	-6.534717	4.760460	0.502406
C	7.262351	-0.169749	-3.338405
H	7.272502	0.172370	-4.384859
C	6.332782	0.362573	-2.439181
H	5.584800	1.103722	-2.762177
C	6.288031	-0.081169	-1.097330
C	7.272646	-1.000841	-0.654586
H	7.305222	-1.308390	0.402886
C	8.209036	-1.512220	-1.556936
H	8.967094	-2.234189	-1.209392
C	4.712611	-0.318276	0.622075
H	5.111481	-1.323860	0.903974
C	3.479669	0.090630	1.289593
C	2.834901	1.305107	0.937076
H	3.334647	1.968585	0.215423
C	1.587643	1.614271	1.462453
H	1.064726	2.543738	1.193470
C	0.942660	0.717950	2.354481
C	1.588172	-0.486062	2.716064
H	1.094102	-1.185977	3.408073
C	2.846595	-0.792307	2.190762
H	3.340303	-1.739077	2.458193
C	-0.370953	1.040238	2.901632
H	-0.796405	0.307967	3.632561
C	-2.213318	2.468310	3.133382
C	-3.107569	3.261647	2.378549
H	-2.821501	3.535427	1.351728
C	-4.319877	3.691829	2.926470
H	-5.002257	4.309610	2.324407
C	-4.667548	3.370044	4.253765
C	-3.762896	2.600629	5.015826
H	-4.006224	2.379456	6.066885
C	-2.560343	2.149355	4.471502
H	-1.848529	1.593794	5.102276
C	10.588566	-1.053103	-3.654836
H	11.352170	-1.422431	-4.371525
H	10.940147	-1.245175	-2.620143
C	9.357297	-3.230170	-3.588739
C	10.493587	-4.004210	-3.372940
H	11.528941	-3.667657	-3.496560
C	10.066770	-5.299573	-2.949236
H	10.715268	-6.149190	-2.708190
C	8.674592	-5.300632	-2.909877
C	7.719471	-6.432647	-2.564479
C	8.443315	-7.432802	-1.625900
H	9.347099	-7.856204	-2.110688
H	7.759753	-8.268021	-1.368014
C	7.328482	-7.149565	-3.842834
C	7.747714	-8.370244	-4.367358
H	8.451164	-9.065573	-3.895846
C	7.111392	-8.538249	-5.637480
H	7.230764	-9.388669	-6.317977
C	6.315323	-7.417967	-5.864381
C	5.415819	-7.057794	-7.031453
C	5.323438	-8.257997	-8.001794
H	4.891474	-9.136531	-7.479439
H	6.326548	-8.536807	-8.387671
H	4.672084	-7.999467	-8.862091
H	10.483812	0.043274	-3.785605
H	8.752963	-6.919646	-0.691770
H	5.507693	-1.833812	-10.013048
H	-10.711095	4.640371	0.808621
H	-6.730504	-0.879492	8.763774
H	-6.380802	5.662997	6.214808
H	-10.264955	-3.510125	2.101072
H	-1.723698	2.493706	-0.717938

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	1.374358
N1	O7	1.312170
N1	C2	1.368088
C2	C3	1.386343
C2	H8	1.096657
C3	H9	1.100872
C3	C4	1.422237
C4	C13	1.479305
C4	C5	1.416305
C5	C6	1.401113
C5	H10	1.100283
C6	H11	1.096739
C12	H279	1.095910
C12	C13	1.405254
C12	N16	1.352893
C13	N14	1.392730
N14	N15	1.357269
N14	C17	1.482639
N15	N16	1.308882
C17	C26	1.530662
C17	H19	1.114497
C17	H18	1.109972
O20	N21	1.283952
N21	C22	1.381692
N21	C29	1.378645
C22	H23	1.098097
C22	C24	1.391004
C24	C26	1.415326
C24	H25	1.093842
C26	C27	1.409471
C27	C29	1.397138
C27	H28	1.099740
C29	H30	1.096040
N31	H32	1.032508
N31	C48	1.386251
N31	C43	1.385443
N33	C91	1.384322
N33	H34	1.031791
N33	C86	1.385513
N35	H36	1.030323
N35	C136	1.386998
N35	C131	1.385247
N37	C146	1.385380
N37	C141	1.387428
N37	H38	1.030114
N39	C60	1.290463
N39	C55	1.393951
N40	C74	1.394005
N40	C72	1.290277
N41	C104	1.291007
N41	C99	1.390989
N42	C118	1.394199
N42	C116	1.293263
C43	C44	1.393739
C43	C147	1.518923
C44	C46	1.429888
C44	H45	1.095690
C46	C48	1.394249
C46	H47	1.095755
C48	C49	1.517040
C49	C83	1.546759
C49	C86	1.517530
C49	C50	1.543458
C50	C58	1.411812
C50	C51	1.408375
C51	C53	1.399948
C51	H52	1.100530
C53	H54	1.101666
C53	C55	1.416427
C55	C56	1.415445
C56	C58	1.395639
C56	H57	1.100915
C58	H59	1.101937
C60	H61	1.117907
C60	C62	1.461924
C62	C63	1.412825
C62	C70	1.420403
C63	H64	1.102898
C63	C65	1.398993
C65	C67	1.412518
C65	H66	1.103080
C67	C68	1.418618
C67	C72	1.461883
C68	C70	1.388612
C68	H69	1.100714
C70	H71	1.101309
C72	H73	1.118203
C74	C81	1.414158
C74	C75	1.414705
C75	C77	1.398402
C75	H76	1.101604
C77	H78	1.100203
C77	C79	1.409467
C79	C93	1.410821
C79	C257	1.537741
C80	C102	1.409852
C80	C95	1.409162
C80	C92	1.541420
C81	C93	1.395781
C81	H82	1.100786
C83	H276	1.109697
C83	H84	1.110174
C83	H85	1.109567
C86	C87	1.394321
C87	H88	1.095816
C87	C89	1.430341
C89	C91	1.394473
C89	H90	1.095863
C91	C92	1.516663
C92	C131	1.519249
C92	C128	1.547802
C93	H94	1.100941
C95	C97	1.398166
C95	H96	1.098799
C97	H98	1.100877
C97	C99	1.413582
C99	C100	1.416645
C100	C102	1.395494
C100	H101	1.101367
C102	H103	1.100794
C104	H105	1.116308
C104	C106	1.460116
C106	C114	1.410959
C106	C107	1.420067
C107	H108	1.100891
C107	C109	1.388024
C109	H110	1.101009
C109	C111	1.418481
C111	C112	1.411597
C111	C116	1.460632
C112	H113	1.101032
C112	C114	1.398514
C114	H115	1.101319
C116	H117	1.116599
C118	C126	1.414419
C118	C119	1.414931
C119	C121	1.397784
C119	H120	1.101406
C121	H122	1.101793
C121	C123	1.409792
C123	C267	1.540126
C123	C124	1.411202
C124	H125	1.101181
C124	C126	1.397297
C126	H127	1.100888
C128	H278	1.109622
C128	H130	1.109536
C128	H129	1.110290
C131	C132	1.392800
C132	C134	1.430426
C132	H133	1.095930
C134	C136	1.394941
C134	H135	1.095507
C136	C137	1.516909
C137	C138	1.548958
C137	C199	1.546548
C137	C141	1.517165
C138	H275	1.110158
C138	H139	1.109627
C138	H140	1.109114
C141	C142	1.394549
C142	H143	1.095442
C142	C144	1.428601
C144	C146	1.393447
C144	H145	1.095525
C146	C147	1.516251
C147	C148	1.549459
C147	C243	1.540102
C148	H150	1.109543
C148	H149	1.109017
C148	H277	1.109947
N151	C168	1.388461
N151	C163	1.389039
N151	H152	1.026064
N153	C211	1.385212
N153	H154	1.023712
N153	C206	1.385144
N155	H156	1.027867
N155	C256	1.390468
N155	C251	1.394459
N157	H158	1.026347
N157	C261	1.385969
N157	C266	1.387668
N159	C175	1.397653
N159	C180	1.292245
N160	C192	1.292908
N160	C194	1.397714
N161	C224	1.291207
N161	C219	1.394657
N162	C236	1.291210
N162	C238	1.391316
C163	C267	1.519106
C163	C164	1.392664
C164	C166	1.431313
C164	H165	1.096039
C166	C168	1.392336
C166	H167	1.096195
C168	C169	1.517468
C169	C203	1.550861
C169	C170	1.548355
C169	C206	1.516317
C170	C178	1.407625
C170	C171	1.415972
C171	H172	1.102362
C171	C173	1.396582
C173	C175	1.419313
C173	H174	1.101985
C175	C176	1.413125
C176	H177	1.100902
C176	C178	1.400602
C178	H179	1.098495
C180	H181	1.117848
C180	C182	1.467233
C182	C183	1.413684
C182	C190	1.420031
C183	H184	1.102749
C183	C185	1.400408
C185	C187	1.414116
C185	H186	1.103003
C187	C188	1.418373
C187	C192	1.463607
C188	C190	1.388868
C188	H189	1.097998
C190	H191	1.100129
C192	H193	1.117567
C194	C195	1.416466
C194	C201	1.416770
C195	H196	1.101541
C195	C197	1.400650
C197	H198	1.101008
C197	C199	1.409702
C199	C213	1.412092
C200	C222	1.413466
C200	C212	1.547713
C200	C215	1.407776
C201	H202	1.101338
C201	C213	1.398492
C203	H204	1.109892
C203	H274	1.108490
C203	H205	1.109514
C206	C207	1.394540
C207	C209	1.429760
C207	H208	1.095326
C209	H210	1.095873
C209	C211	1.394580
C211	C212	1.515722
C212	C248	1.549105
C212	C251	1.516786
C213	H214	1.102185
C215	H216	1.101005
C215	C217	1.398596
C217	C219	1.414027
C217	H218	1.101410
C219	C220	1.418198
C220	H221	1.101769
C220	C222	1.397344
C222	H223	1.103031
C224	C226	1.460455
C224	H225	1.117928
C226	C234	1.411547
C226	C227	1.419489
C227	H228	1.100332
C227	C229	1.388256
C229	H230	1.099865
C229	C231	1.419545
C231	C232	1.413179
C231	C236	1.459048
C232	C234	1.397626
C232	H233	1.101301
C234	H235	1.100745
C236	H237	1.118699
C238	C239	1.413804
C238	C246	1.418705
C239	C241	1.398200
C239	H240	1.100524
C241	C243	1.409302
C241	H242	1.099898
C243	C244	1.411075
C244	C246	1.395015
C244	H245	1.101295
C246	H247	1.101455
C248	H272	1.109106
C248	H249	1.110467
C248	H250	1.109545
C251	C252	1.391712
C252	H253	1.095676
C252	C254	1.428169
C254	H255	1.095674
C254	C256	1.392734
C256	C257	1.520859
C257	C258	1.550868
C257	C261	1.516917
C258	H273	1.109869
C258	H260	1.109663
C258	H259	1.109556
C261	C262	1.393176
C262	C264	1.430505
C262	H263	1.095740
C264	H265	1.095691
C264	C266	1.392926
C266	C267	1.516868
C267	C268	1.546152
C268	H269	1.109625
C268	H271	1.109599
C268	H270	1.110345

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-811.671953	812.453821	0.781868
y	-3045.813551	3045.131850	-0.681702
z	-1705.589353	1705.617606	0.028253
μ [Debye]			2.6376

Quadrupole moment

	NUC	ELEC	TOTAL
xx	140025.554850	-140781.918480	-756.363630
yy	49696.167645	-50415.713613	-719.545968
zz	76442.869520	-77131.573246	-688.703726
xy	-41672.278022	41680.220096	7.942074
xz	-62594.295964	62647.290716	52.994753
yz	28435.109687	-28454.432572	-19.322885


1/3 trace	-721.537775
Anisotropy	114.791141

Orbitals specifications


Serial	1
Label	a
Occupied orbitals	562
Secondary orbitals	1964
Number of basis functions	2526

Frontier orbitals

All Homo/Lumo range:

Final results


Total energy b-p	-6738.511620933	Eh
Empirical dispersive energy correction	-0.948735598

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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