OI_Click6a_ISOMERB

Title:	OI_Click6a_ISOMERB
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96452
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_ISOMERB
N	-4.854340	2.290948	1.240455
C	-4.461048	3.132902	0.219741
C	-3.325474	2.888646	-0.541518
C	-2.505010	1.752173	-0.316854
C	-2.927336	0.899923	0.729012
C	-4.072892	1.174773	1.475867
O	-5.909785	2.538915	1.935383
H	-5.119495	3.998002	0.079902
H	-3.084363	3.600966	-1.343245
H	-2.363036	-0.008160	0.989061
H	-4.440650	0.539564	2.288872
C	-1.317038	1.537984	-1.158747
C	-0.383653	0.499645	-1.287323
N	0.467217	0.905062	-2.292089
N	0.075797	2.145970	-2.754581
N	-0.966656	2.506667	-2.084745
O	4.914076	-1.302578	-4.801663
N	3.847250	-0.808542	-4.203067
C	3.270763	0.344341	-4.664638
H	3.764440	0.788076	-5.536644
C	2.159244	0.903312	-4.046291
H	1.728857	1.826839	-4.458871
C	1.590625	0.291248	-2.907446
C	2.181988	-0.904303	-2.450316
H	1.808923	-1.461821	-1.577229
C	3.293746	-1.429114	-3.114768
H	3.783896	-2.363566	-2.820778
N	-7.249956	3.900339	5.235006
H	-6.813379	3.556336	4.373297
N	-8.960024	1.441548	3.922802
H	-8.127022	1.703045	3.385637
N	-9.683459	3.367159	1.228760
H	-8.683649	3.142425	1.261990
N	-8.019806	5.839143	2.569769
H	-7.453152	5.017179	2.339428
N	-3.078935	-0.939709	3.902503
N	2.755302	-2.938415	0.295681
N	-5.593105	-0.476579	-0.981184
N	0.086202	-2.562382	-4.487414
C	-7.230142	5.231350	5.629618
C	-7.659150	5.269771	6.953720
H	-7.772507	6.171826	7.565295
C	-7.919016	3.925601	7.366827
H	-8.280238	3.607382	8.350903
C	-7.642513	3.086614	6.289026
C	-7.768931	1.579477	6.160348
C	-6.496473	0.938209	5.567948
C	-5.236715	1.560966	5.653234
H	-5.156824	2.555068	6.116465
C	-4.088384	0.942993	5.144260
H	-3.122955	1.472914	5.173506
C	-4.170743	-0.326220	4.522451
C	-5.436891	-0.954165	4.432514
H	-5.500363	-1.939381	3.944724
C	-6.570265	-0.338644	4.967830
H	-7.547100	-0.846736	4.916419
C	-1.892684	-0.861137	4.405831
H	-1.706335	-0.397691	5.405927
C	-0.715415	-1.359582	3.693308
C	0.568649	-1.207954	4.263280
H	0.667436	-0.757528	5.264861
C	1.708733	-1.605700	3.557297
H	2.708793	-1.472547	4.002354
C	1.592751	-2.157257	2.261427
C	0.300070	-2.334645	1.699464
H	0.226193	-2.790243	0.699254
C	-0.834112	-1.947493	2.405373
H	-1.845428	-2.086033	1.991895
C	2.800435	-2.507931	1.512764
H	3.770500	-2.390235	2.055345
C	3.930351	-3.185682	-0.423063
C	5.051278	-2.321746	-0.391586
H	5.026733	-1.421053	0.242645
C	6.158678	-2.562182	-1.217107
H	7.011393	-1.867181	-1.201672
C	6.195561	-3.672278	-2.083029
C	-9.144502	0.509599	1.075360
C	3.962315	-4.301519	-1.294442
H	3.087879	-4.970059	-1.323219
C	-7.969621	0.969473	7.569409
H	-8.890896	1.366989	8.044126
H	-8.059942	-0.133884	7.496890
C	-8.966319	1.232807	5.293116
C	-10.189143	0.645447	5.610594
H	-10.526260	0.366990	6.615236
C	-10.918564	0.475178	4.391674
H	-11.920341	0.043403	4.289366
C	-10.129175	0.960965	3.351038
C	-10.378671	1.002127	1.854060
C	5.085532	-4.546923	-2.090117
H	5.110791	-5.431114	-2.747533
C	-8.156463	-0.305876	1.659666
H	-8.287412	-0.666203	2.689405
C	-6.999417	-0.644794	0.954643
H	-6.211505	-1.260826	1.414125
C	-6.793605	-0.165201	-0.357184
C	-7.832707	0.564987	-0.986199
H	-7.733138	0.856199	-2.043712
C	-8.988112	0.887239	-0.276000
H	-9.791688	1.461477	-0.765452
C	-5.065822	0.310391	-1.858319
H	-5.485383	1.319323	-2.091799
C	-3.865106	-0.092001	-2.579818
C	-3.275054	-1.350970	-2.299318
H	-3.746034	-1.976790	-1.525969
C	-2.150881	-1.762303	-2.995797
H	-1.673018	-2.736641	-2.810393
C	-1.584271	-0.929552	-3.997957
C	-2.158652	0.330163	-4.265467
H	-1.708483	0.991930	-5.020977
C	-3.289554	0.746508	-3.555586
H	-3.726403	1.737095	-3.751137
C	-0.415507	-1.397348	-4.732675
H	0.022455	-0.698640	-5.488185
C	1.156748	-3.067034	-5.213375
C	2.001109	-3.993626	-4.559468
H	1.746480	-4.286495	-3.529312
C	3.141596	-4.488164	-5.195753
H	3.803630	-5.187549	-4.665688
C	3.464056	-4.090283	-6.508019
C	2.561851	-3.251761	-7.195586
H	2.769543	-2.998211	-8.247504
C	1.427786	-2.738125	-6.564877
H	0.727647	-2.098241	-7.124565
C	-11.576078	0.083662	1.513609
H	-12.497662	0.421814	2.032173
H	-11.765948	0.094958	0.420566
C	-10.685934	2.421837	1.400494
C	-11.880294	3.018853	1.006394
H	-12.870497	2.549856	1.030234
C	-11.578530	4.344815	0.563350
H	-12.298633	5.084929	0.197230
C	-10.203774	4.536772	0.692116
C	-9.352445	5.760388	0.405858
C	-10.189728	6.767888	-0.421899
H	-9.585721	7.671884	-0.643486
H	-10.501744	6.303898	-1.380169
C	-8.942043	6.417398	1.711371
C	-9.325085	7.628914	2.283274
H	-10.058214	8.330713	1.870283
C	-8.590990	7.787251	3.500605
H	-8.655130	8.634573	4.192186
C	-7.772708	6.670244	3.652802
C	-6.736210	6.338058	4.711794
C	-6.448407	7.606146	5.551069
H	-5.683214	7.384784	6.323002
H	-6.071525	8.416387	4.893536
N	5.319291	-2.136942	-7.725672
H	5.043525	-1.805017	-6.787936
N	6.997536	0.293150	-6.444067
H	6.236990	-0.149619	-5.905155
N	7.754505	-1.617112	-3.801521
H	6.751675	-1.455745	-3.991441
N	6.092859	-4.059898	-5.096672
H	5.587982	-3.179424	-4.902360
N	1.032260	2.756447	-6.591122
N	-4.736544	4.792877	-2.952509
N	3.780712	2.445442	-1.408333
N	-1.935729	4.463455	2.136679
C	5.233734	-3.459318	-8.134166
C	5.537022	-3.490937	-9.493674
H	5.561992	-4.385442	-10.125778
C	5.796385	-2.148506	-9.910308
H	6.068604	-1.823915	-10.920453
C	5.644260	-1.320324	-8.797879
C	5.780123	0.186378	-8.678167
C	4.494230	0.839557	-8.123456
C	3.234812	0.220657	-8.241996
H	3.172103	-0.781861	-8.689868
C	2.070113	0.851842	-7.783325
H	1.104166	0.324807	-7.837534
C	2.132802	2.133315	-7.183885
C	3.398022	2.761654	-7.071036
H	3.448482	3.753115	-6.594470
C	4.550715	2.129626	-7.547585
H	5.528612	2.631685	-7.464479
C	-0.155715	2.670781	-7.091226
H	-0.342821	2.180899	-8.078994
C	-1.330489	3.192580	-6.389954
C	-2.624781	2.978270	-6.920137
H	-2.736835	2.465474	-7.890088
C	-3.756770	3.384482	-6.205972
H	-4.764399	3.192277	-6.610902
C	-3.619871	4.012937	-4.945384
C	-2.319773	4.259936	-4.434082
H	-2.221949	4.747879	-3.454282
C	-1.194393	3.857312	-5.144169
H	-0.184729	4.009753	-4.738058
C	-4.812413	4.338146	-4.159407
H	-5.797382	4.161229	-4.658795
C	-5.880014	4.989041	-2.173684
C	-6.989121	4.109052	-2.179404
H	-6.977467	3.222845	-2.833623
C	-8.078413	4.328046	-1.324993
H	-8.929710	3.631052	-1.342405
C	-8.107289	5.427469	-0.444769
C	7.204466	1.266683	-3.584339
C	-5.894249	6.079720	-1.269683
H	-5.024184	6.754731	-1.252651
C	5.994501	0.780053	-10.093077
H	6.920149	0.374834	-10.552367
H	6.081486	1.884437	-10.034163
C	6.964738	0.557091	-7.804393
C	8.130712	1.256020	-8.115185
H	8.420330	1.612324	-9.109837
C	8.870935	1.425123	-6.904492
H	9.834470	1.935462	-6.797876
C	8.144506	0.825876	-5.876648
C	8.420186	0.764338	-4.386506
C	-6.996265	6.300850	-0.438980
H	-7.010467	7.175986	0.231068
C	6.239128	2.128094	-4.140910
H	6.358143	2.474901	-5.178029
C	5.130681	2.538230	-3.393691
H	4.365354	3.202294	-3.824167
C	4.942807	2.071245	-2.072700
C	5.955057	1.271365	-1.484505
H	5.876084	0.981360	-0.424789
C	7.066344	0.885663	-2.232867
H	7.855166	0.269437	-1.771516
C	3.252554	1.673303	-0.517707
H	3.654411	0.651654	-0.302015
C	2.076332	2.084049	0.236565
C	1.475476	3.340871	-0.024854
H	1.919669	3.972671	-0.808157
C	0.348011	3.732102	0.679574
H	-0.152223	4.692511	0.485613
C	-0.207969	2.885527	1.672673
C	0.387845	1.634501	1.935329
H	-0.047861	0.969783	2.697142
C	1.519876	1.235486	1.218424
H	1.981865	0.256160	1.415886
C	-1.403774	3.316003	2.389901
H	-1.839375	2.598078	3.128384
C	-3.046684	4.931429	2.826562
C	-3.904723	5.819509	2.139558
H	-3.633476	6.112219	1.113791
C	-5.076701	6.281535	2.741215
H	-5.742289	6.958710	2.187079
C	-5.419970	5.888320	4.050557
C	-4.508349	5.087428	4.770376
H	-4.731895	4.838690	5.820628
C	-3.341862	4.606198	4.173525
H	-2.633471	3.997608	4.757753
C	9.618407	1.688043	-4.058945
H	10.531958	1.355258	-4.594954
H	9.824318	1.673615	-2.969058
C	8.739135	-0.649759	-3.928537
C	9.922834	-1.200168	-3.439958
H	10.895729	-0.697708	-3.397423
C	9.631925	-2.527204	-2.995936
H	10.345486	-3.237220	-2.563469
C	8.274819	-2.762253	-3.219384
C	7.437102	-3.996671	-2.943091
C	8.283961	-5.003760	-2.125901
H	9.189699	-5.303878	-2.692826
H	7.687973	-5.913492	-1.905742
C	7.009244	-4.651565	-4.243694
C	7.342345	-5.890105	-4.791837
H	8.052989	-6.610253	-4.371029
C	6.587168	-6.047139	-5.995907
H	6.609070	-6.911266	-6.669215
C	5.809173	-4.901851	-6.159368
C	4.758316	-4.559811	-7.200189
C	4.432497	-5.826491	-8.026985
H	4.064962	-6.631017	-7.357236
H	5.334820	-6.194207	-8.559472
H	3.647934	-5.600079	-8.777794
H	9.387734	2.729675	-4.363906
H	8.599970	-4.544967	-1.166468
H	5.132492	0.528604	-10.744803
H	-11.098129	7.079076	0.134874
H	-7.102532	1.215593	8.216532
H	-7.368283	7.964013	6.059572
H	-11.355201	-0.957134	1.828764
H	-0.274494	-0.458840	-0.774115

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	1.382725
N1	O7	1.287779
N1	C2	1.380370
C2	C3	1.388778
C2	H8	1.096133
C3	H9	1.099228
C3	C4	1.419580
C4	C12	1.471712
C4	C5	1.413692
C5	C6	1.394859
C5	H10	1.100307
C6	H11	1.095315
C12	N16	1.385131
C12	C13	1.402102
C13	N14	1.377642
C13	H276	1.092699
N14	C23	1.420379
N14	N15	1.380928
N15	N16	1.290538
O17	N18	1.319283
N18	C19	1.369133
N18	C26	1.369625
C19	H20	1.095907
C19	C21	1.389344
C21	C23	1.412415
C21	H22	1.099253
C23	C24	1.409972
C24	C26	1.397472
C24	H25	1.101038
C26	H27	1.095390
N28	C40	1.388417
N28	C45	1.388239
N28	H29	1.025417
N30	C88	1.387368
N30	H31	1.025094
N30	C83	1.386136
N32	H33	1.025295
N32	C133	1.388060
N32	C128	1.388554
N34	H35	1.024587
N34	C138	1.386271
N34	C143	1.387353
N36	C57	1.291009
N36	C52	1.397408
N37	C69	1.291760
N37	C71	1.399456
N38	C101	1.291013
N38	C96	1.388356
N39	C115	1.388439
N39	C113	1.291962
C40	C144	1.520255
C40	C41	1.392398
C41	H42	1.095708
C41	C43	1.430029
C43	C45	1.393559
C43	H44	1.095514
C45	C46	1.517893
C46	C80	1.548493
C46	C83	1.518556
C46	C47	1.543150
C47	C55	1.412778
C47	C48	1.407868
C48	H49	1.099637
C48	C50	1.399861
C50	H51	1.101691
C50	C52	1.415744
C52	C53	1.416169
C53	C55	1.396411
C53	H54	1.101190
C55	H56	1.102274
C57	C59	1.463591
C57	H58	1.117900
C59	C60	1.413040
C59	C67	1.420740
C60	C62	1.398715
C60	H61	1.102636
C62	C64	1.413133
C62	H63	1.102690
C64	C65	1.420667
C64	C69	1.463547
C65	H66	1.101566
C65	C67	1.390886
C67	H68	1.101326
C69	H70	1.117709
C71	C78	1.416127
C71	C72	1.415575
C72	C74	1.402010
C72	H73	1.101862
C74	H75	1.100176
C74	C76	1.408366
C76	C90	1.413230
C76	C254	1.544786
C77	C99	1.411823
C77	C92	1.408060
C77	C89	1.540172
C78	C90	1.398191
C78	H79	1.101096
C80	H273	1.109589
C80	H81	1.110011
C80	H82	1.109421
C83	C84	1.393228
C84	H85	1.095670
C84	C86	1.430669
C86	C88	1.393573
C86	H87	1.095652
C88	C89	1.518185
C89	C128	1.521746
C89	C125	1.547020
C90	H91	1.102101
C92	C94	1.396667
C92	H93	1.098793
C94	H95	1.100647
C94	C96	1.411828
C96	C97	1.417239
C97	C99	1.393983
C97	H98	1.101386
C99	H100	1.102292
C101	H102	1.117357
C101	C103	1.457464
C103	C111	1.409425
C103	C104	1.418395
C104	H105	1.100701
C104	C106	1.384934
C106	H107	1.100937
C106	C108	1.420861
C108	C109	1.410091
C108	C113	1.457619
C109	C111	1.398647
C109	H110	1.100629
C111	H112	1.100155
C113	H114	1.118392
C115	C123	1.417110
C115	C116	1.413900
C116	C118	1.396474
C116	H117	1.100831
C118	C120	1.408663
C118	H119	1.099271
C120	C121	1.410618
C120	C264	1.540994
C121	H122	1.101796
C121	C123	1.395607
C123	H124	1.101316
C125	H275	1.109669
C125	H127	1.109468
C125	H126	1.110214
C128	C129	1.392207
C129	C131	1.430219
C129	H130	1.095915
C131	H132	1.095610
C131	C133	1.394052
C133	C134	1.517874
C134	C196	1.544285
C134	C135	1.549607
C134	C138	1.518043
C135	H272	1.109966
C135	H136	1.109565
C135	H137	1.109470
C138	C139	1.393401
C139	C141	1.430336
C139	H140	1.095702
C141	C143	1.393001
C141	H142	1.095606
C143	C144	1.518598
C144	C145	1.547663
C144	C240	1.540125
C145	H147	1.109450
C145	H146	1.109235
C145	H274	1.110322
N148	C160	1.386675
N148	C165	1.386397
N148	H149	1.032263
N150	C208	1.386110
N150	H151	1.031941
N150	C203	1.386083
N152	C253	1.385987
N152	H153	1.033332
N152	C248	1.386146
N154	H155	1.033389
N154	C258	1.384703
N154	C263	1.385167
N156	C172	1.396731
N156	C177	1.291792
N157	C191	1.397345
N157	C189	1.291952
N158	C221	1.291652
N158	C216	1.389918
N159	C233	1.289862
N159	C235	1.388942
C160	C161	1.393286
C160	C264	1.519678
C161	C163	1.429326
C161	H162	1.095590
C163	C165	1.395179
C163	H164	1.095379
C165	C166	1.517544
C166	C200	1.549316
C166	C203	1.517967
C166	C167	1.545273
C167	C168	1.408270
C167	C175	1.413894
C168	C170	1.401891
C168	H169	1.099802
C170	H171	1.101707
C170	C172	1.416132
C172	C173	1.417154
C173	H174	1.101206
C173	C175	1.398306
C175	H176	1.102385
C177	H178	1.118338
C177	C179	1.464292
C179	C187	1.418580
C179	C180	1.414996
C180	C182	1.398728
C180	H181	1.102869
C182	C184	1.415195
C182	H183	1.102826
C184	C189	1.464813
C184	C185	1.418694
C185	H186	1.098939
C185	C187	1.390256
C187	H188	1.098902
C189	H190	1.118414
C191	C192	1.415815
C191	C198	1.416686
C192	H193	1.101589
C192	C194	1.401619
C194	C196	1.408672
C194	H195	1.100368
C196	C210	1.413224
C197	C219	1.410933
C197	C212	1.408431
C197	C209	1.540713
C198	C210	1.397643
C198	H199	1.101337
C200	H271	1.109519
C200	H201	1.109943
C200	H202	1.109370
C203	C204	1.394485
C204	C206	1.429092
C204	H205	1.095519
C206	H207	1.095541
C206	C208	1.394009
C208	C209	1.516677
C209	C248	1.520241
C209	C245	1.547986
C210	H211	1.102283
C212	C214	1.398286
C212	H213	1.100024
C214	C216	1.413644
C214	H215	1.100916
C216	C217	1.417897
C217	H218	1.101517
C217	C219	1.394191
C219	H220	1.102188
C221	H222	1.118829
C221	C223	1.456413
C223	C224	1.417381
C223	C231	1.412001
C224	H225	1.100019
C224	C226	1.385805
C226	H227	1.100109
C226	C228	1.418467
C228	C229	1.410337
C228	C233	1.459341
C229	C231	1.398092
C229	H230	1.100931
C231	H232	1.100684
C233	H234	1.118267
C235	C236	1.413114
C235	C243	1.416761
C236	C238	1.396063
C236	H237	1.100659
C238	C240	1.409549
C238	H239	1.099382
C240	C241	1.410894
C241	H242	1.102212
C241	C243	1.395889
C243	H244	1.101600
C245	H269	1.109598
C245	H247	1.109261
C245	H246	1.110237
C248	C249	1.393845
C249	C251	1.429268
C249	H250	1.095810
C251	H252	1.095591
C251	C253	1.395318
C253	C254	1.517200
C254	C255	1.548935
C254	C258	1.517734
C255	H256	1.109881
C255	H257	1.109632
C255	H270	1.109443
C258	C259	1.394775
C259	C261	1.429943
C259	H260	1.095767
C261	C263	1.394160
C261	H262	1.095691
C263	C264	1.518091
C264	C265	1.547329
C265	H268	1.109286
C265	H266	1.109463
C265	H267	1.110381

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-1928.510816	1928.182517	-0.328298
y	1943.495487	-1943.858167	-0.362680
z	-2744.325895	2745.097235	0.771341
μ [Debye]			2.3216

Quadrupole moment

	NUC	ELEC	TOTAL
xx	143639.793069	-144400.552987	-760.759918
yy	43888.415788	-44605.123097	-716.707309
zz	81114.130944	-81806.109823	-691.978880
xy	-47376.190667	47390.143651	13.952983
xz	-62407.267468	62463.291886	56.024418
yz	16172.067663	-16197.577032	-25.509369


1/3 trace	-723.148702
Anisotropy	124.875645

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	-6699.262524999	Eh
Empirical dispersive energy correction	-0.950490987

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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