OI_Ternary_2c_4

Title:	OI_Ternary_2c_4_confo1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/99958
Program:
Author:	Aragay, Gemma
Formula:	C143H119N21O2
Calculation type:	Geometry optimization
Method(s):	DFT (b-p, ri-j, gridsize:m3)

ATOM INFO

Atomic coordinates [Å] (optimized)

285
OI_Ternary_2c_4_confo1
C	-2.004046	-4.524764	-1.528407
C	-4.503762	-2.637448	3.544695
C	-6.368500	1.725641	1.180151
C	-3.357794	1.334383	-3.825194
N	-2.230363	-4.661536	-2.789694
N	-4.436720	-3.619798	2.710050
N	-7.112425	1.015957	1.960687
N	-4.292810	1.050726	-2.983139
C	5.078867	7.632870	2.804727
C	5.856481	8.658584	2.289046
H	5.782599	9.708600	2.549431
C	6.772756	8.081418	1.362108
H	7.508773	8.616820	0.773126
C	6.539952	6.713255	1.326180
C	7.063194	5.659162	0.369238
C	5.910855	5.195374	-0.554330
C	5.927982	3.935382	-1.172126
H	6.771772	3.268391	-0.986612
C	4.872201	3.517731	-1.981907
H	4.872895	2.526380	-2.436534
C	3.739097	4.334240	-2.153294
C	3.760563	5.634091	-1.612043
H	2.927597	6.311194	-1.806621
C	4.837787	6.054342	-0.838160
H	4.847834	7.061983	-0.419433
C	8.124756	6.307387	-0.547994
H	8.490260	5.572638	-1.275518
H	8.972395	6.679190	0.042435
H	7.678542	7.142754	-1.100710
C	7.693490	4.473715	1.076184
C	8.943418	3.900519	0.891975
H	9.720790	4.269732	0.232857
C	9.024756	2.746799	1.722608
H	9.875626	2.080890	1.812074
C	7.823328	2.631213	2.404340
C	7.356612	1.582997	3.397065
C	6.053613	0.904484	2.929816
C	5.706828	0.847595	1.573432
H	6.312011	1.389135	0.846122
C	4.597647	0.125106	1.141924
H	4.327557	0.134354	0.085287
C	3.790636	-0.566988	2.063618
C	4.109560	-0.471854	3.429657
H	3.471570	-0.986995	4.149181
C	5.229602	0.236218	3.849136
H	5.475947	0.281513	4.909751
C	8.420612	0.460361	3.456658
H	8.101033	-0.316929	4.160787
H	9.387400	0.860760	3.787121
H	8.544454	0.010353	2.464063
C	7.193725	2.161142	4.791146
C	7.963945	2.008289	5.935466
H	8.886172	1.443434	6.013682
C	7.322358	2.723250	6.988991
H	7.663495	2.794933	8.015861
C	6.172890	3.301631	6.469404
C	5.044216	4.056359	7.146245
C	3.718395	3.297763	6.916712
C	3.709076	1.897598	6.814031
H	4.651993	1.357914	6.913704
C	2.530825	1.199456	6.579968
H	2.549851	0.110877	6.518782
C	1.309039	1.890243	6.434394
C	1.301653	3.281214	6.638121
H	0.348304	3.807016	6.578548
C	2.490268	3.971326	6.859912
H	2.477034	5.054248	6.985657
C	5.300387	4.088667	8.668283
H	4.475006	4.602509	9.175602
H	6.236774	4.618332	8.888254
H	5.370315	3.066759	9.060344
C	4.917376	5.478426	6.637943
C	4.974094	6.698200	7.298433
H	5.224991	6.847282	8.342950
C	4.636153	7.717624	6.358198
H	4.591890	8.783278	6.555043
C	4.380170	7.098895	5.142902
C	3.935486	7.649586	3.800654
C	2.738435	6.835488	3.269773
C	1.814438	6.274116	4.164021
H	1.960177	6.423092	5.233541
C	0.726428	5.539605	3.714378
H	0.013265	5.141935	4.435928
C	0.511177	5.348939	2.333529
C	1.398477	5.966292	1.436064
H	1.216416	5.856918	0.366993
C	2.496897	6.684054	1.896659
H	3.185272	7.130805	1.181589
C	3.453859	9.105566	3.987703
H	2.617689	9.134394	4.696943
H	3.120864	9.515665	3.026715
H	4.265430	9.734044	4.377090
N	5.515149	6.463111	2.218899
N	7.028271	3.686520	2.000468
N	6.119695	2.953684	5.134900
N	4.568888	5.747479	5.332380
H	6.073138	3.831283	2.342980
H	5.081944	5.553098	2.407891
H	4.362828	5.040286	4.617237
H	5.362848	3.204888	4.488596
H	-2.773007	-4.774566	-0.774015
H	-5.464860	-2.221588	3.897808
H	-6.669417	1.966197	0.145886
H	-3.417684	1.019538	-4.881938
C	-8.826448	-6.856678	-0.921130
C	-9.045532	-8.138257	-1.406601
H	-9.443901	-8.975038	-0.843911
C	-8.666460	-8.153879	-2.780472
H	-8.702106	-9.010777	-3.444078
C	-8.223401	-6.882008	-3.114591
C	-7.508057	-6.380234	-4.357133
C	-6.069919	-5.969153	-3.969802
C	-5.353144	-5.021075	-4.716490
H	-5.827993	-4.565148	-5.586342
C	-4.060679	-4.647797	-4.351532
H	-3.507547	-3.898921	-4.919037
C	-3.465535	-5.181143	-3.193704
C	-4.150257	-6.189551	-2.488544
H	-3.666922	-6.678845	-1.641997
C	-5.426128	-6.578158	-2.882332
H	-5.947834	-7.366698	-2.337215
C	-7.398780	-7.537521	-5.373367
H	-6.855295	-7.200720	-6.264395
H	-8.396521	-7.882296	-5.674909
H	-6.852417	-8.377558	-4.928032
C	-8.210149	-5.210627	-5.019088
C	-8.731524	-5.059988	-6.296750
H	-8.802016	-5.835050	-7.052142
C	-9.149743	-3.703098	-6.440514
H	-9.606666	-3.262728	-7.319976
C	-8.873075	-3.050232	-5.247861
C	-9.082649	-1.612674	-4.809887
C	-7.782951	-1.024643	-4.216282
C	-6.534964	-1.356855	-4.770935
H	-6.488322	-2.134780	-5.534564
C	-5.366215	-0.708634	-4.378140
H	-4.410352	-1.001087	-4.815137
C	-5.406062	0.299404	-3.393749
C	-6.637179	0.566450	-2.772853
H	-6.665706	1.316437	-1.981930
C	-7.804558	-0.063394	-3.196470
H	-8.753035	0.199858	-2.731956
C	-9.405666	-0.759011	-6.058588
H	-9.553152	0.288633	-5.768798
H	-10.318273	-1.121800	-6.548290
H	-8.577071	-0.816681	-6.774903
C	-10.248350	-1.505741	-3.842100
C	-11.528859	-0.999782	-4.015443
H	-11.932494	-0.582987	-4.931474
C	-12.221066	-1.133906	-2.776434
H	-13.239382	-0.819543	-2.575511
C	-11.354515	-1.721242	-1.865127
C	-11.485935	-1.915149	-0.363745
C	-10.424802	-1.040828	0.341683
C	-10.000261	0.160622	-0.250593
H	-10.478667	0.485641	-1.176548
C	-8.969745	0.911628	0.295820
H	-8.660507	1.830499	-0.202865
C	-8.313281	0.478436	1.466692
C	-8.841121	-0.636203	2.143048
H	-8.369512	-0.941667	3.077985
C	-9.871758	-1.392089	1.580929
H	-10.222901	-2.295420	2.081808
C	-12.872473	-1.406167	0.087260
H	-12.971142	-1.505407	1.175034
H	-13.670756	-1.983073	-0.397519
H	-12.988535	-0.348296	-0.177216
C	-11.332697	-3.361701	0.062360
C	-12.186487	-4.187368	0.780162
H	-13.192263	-3.938751	1.100376
C	-11.503981	-5.414937	1.028246
H	-11.897530	-6.270548	1.565787
C	-10.244147	-5.317946	0.457496
C	-9.062348	-6.270832	0.458220
C	-7.826310	-5.533055	1.017330
C	-7.980243	-4.705469	2.146262
H	-8.981367	-4.564544	2.557778
C	-6.895773	-4.081161	2.745909
H	-7.061113	-3.474808	3.636881
C	-5.595097	-4.238858	2.218220
C	-5.440020	-5.076738	1.101469
H	-4.436146	-5.211239	0.697324
C	-6.532788	-5.713449	0.514342
H	-6.377177	-6.357263	-0.348939
C	-9.361441	-7.432372	1.434168
H	-9.532857	-7.042356	2.444354
H	-8.511120	-8.124728	1.461735
H	-10.255496	-7.982764	1.114648
N	-8.342509	-6.109909	-1.975613
N	-8.311577	-3.981373	-4.402978
N	-10.168326	-1.947090	-2.537511
N	-10.161786	-4.070021	-0.124726
H	-7.976774	-3.753414	-3.460846
H	-8.028260	-5.138304	-1.884524
H	-9.325299	-3.731635	-0.609241
H	-9.308945	-2.332706	-2.131948
N	2.655413	-1.311454	1.698571
N	0.100756	1.274410	6.082638
N	-0.582320	4.651573	1.812812
N	2.616768	3.783050	-2.796190
C	2.629051	-1.895482	0.548939
C	0.129165	0.210566	5.353984
C	-1.184508	3.759538	2.527742
C	1.460494	4.019126	-2.274797
C	-0.777950	-3.944638	-1.003074
C	0.304893	-3.613146	-1.838808
H	0.233814	-3.847953	-2.900218
C	1.416372	-2.978751	-1.309568
H	2.254021	-2.711417	-1.955866
C	1.472517	-2.632767	0.056103
C	0.402685	-2.993756	0.893638
H	0.467471	-2.749121	1.951195
C	-0.701077	-3.650145	0.371770
H	-1.537211	-3.932226	1.015649
C	-2.158885	2.080189	-3.451738
C	-1.067718	2.131841	-4.344320
H	-1.148494	1.627951	-5.309208
C	0.107845	2.781332	-3.995756
H	0.964851	2.797148	-4.669066
C	0.218459	3.420999	-2.747591
C	-0.887315	3.412844	-1.872897
H	-0.805506	3.922094	-0.907388
C	-2.052131	2.740578	-2.214217
H	-2.902559	2.717190	-1.535647
C	-5.049471	2.215601	1.546721
C	-4.401450	3.120690	0.679472
H	-4.916796	3.443202	-0.227861
C	-3.145739	3.621940	0.980095
H	-2.668933	4.368169	0.345926
C	-2.468406	3.193153	2.138513
C	-3.099770	2.258917	2.986889
H	-2.577652	1.917737	3.882460
C	-4.375067	1.790978	2.707988
H	-4.872221	1.086056	3.374182
C	-3.317539	-1.961511	4.052835
C	-3.461682	-0.874556	4.941506
H	-4.463236	-0.592239	5.273414
C	-2.356889	-0.168367	5.395735
H	-2.464456	0.666929	6.088086
C	-1.064963	-0.521274	4.958539
C	-0.918492	-1.625068	4.093594
H	0.088538	-1.905401	3.777631
C	-2.020652	-2.339465	3.654272
H	-1.913891	-3.199985	2.996412
H	3.495312	-1.857087	-0.134891
H	1.079328	-0.193215	4.955686
H	-0.786274	3.419283	3.500407
H	1.367263	4.616555	-1.349499
N	-1.565910	-0.836823	-2.143771
N	-1.508991	-0.611360	-0.940964
N	-6.779543	-2.787443	-1.184065
C	-5.576358	-2.893745	-1.799549
C	-4.456978	-2.315373	-1.231567
C	-4.543754	-1.631338	-0.011314
C	-5.806595	-1.548942	0.579723
C	-6.909296	-2.119491	-0.015315
O	-7.853829	-3.348735	-1.721044
C	-2.639800	0.027898	-0.239175
H	-5.574087	-3.446364	-2.734891
H	-3.516831	-2.421975	-1.766828
H	-5.944983	-1.027331	1.524092
H	-7.911261	-2.093804	0.399948
N	-1.456795	-1.119453	-3.249521
H	-2.205816	0.809286	0.398248
C	3.452228	3.331179	2.534359
C	2.445240	2.554356	3.188689
C	1.568259	1.801883	2.454571
N	1.618759	1.783285	1.092492
C	2.528097	2.551668	0.435041
C	3.417565	3.331517	1.111572
O	4.365954	3.971996	3.170018
H	2.405839	2.528693	4.274678
H	0.815025	1.161441	2.908557
H	2.518364	2.465879	-0.646478
H	4.144816	3.917787	0.559179
H	-3.325549	0.510824	-0.950502
C	1.155576	0.597115	-0.982545
C	1.580289	0.360622	-2.089242
C	0.658764	0.947061	0.334427
H	1.934639	0.164077	-3.078846
H	-0.284691	1.506839	0.237604
H	0.468013	0.037861	0.923435
C	-3.371931	-0.980015	0.655749
H	-3.721520	-0.460819	1.556229
H	-2.650041	-1.738650	0.993080

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
C1	H101	1.105808
C1	N5	1.288709
C1	C205	1.454590
C2	H102	1.105141
C2	N6	1.290790
C2	C235	1.456784
C3	H103	1.103686
C3	C225	1.454053
C3	N7	1.290857
C4	C215	1.460505
C4	N8	1.289873
C4	H104	1.104274
N5	C117	1.399595
N6	C180	1.402487
N7	C159	1.405352
N8	C138	1.404427
C9	C78	1.516400
C9	C10	1.386615
C9	N93	1.379084
C10	C12	1.425445
C10	H11	1.084339
C12	C14	1.388293
C12	H13	1.084102
C14	C15	1.516784
C14	N93	1.381934
C15	C26	1.545453
C15	C30	1.517344
C15	C16	1.547889
C16	C17	1.403405
C16	C24	1.403517
C17	C19	1.394580
C17	H18	1.091454
C19	C21	1.407120
C19	H20	1.090624
C21	N200	1.405968
C21	C22	1.408200
C22	C24	1.391372
C22	H23	1.090946
C24	H25	1.091226
C26	H28	1.097878
C26	H29	1.096558
C26	H27	1.096695
C30	C31	1.387374
C30	N94	1.384374
C31	H32	1.084003
C31	C33	1.423951
C33	H34	1.084167
C33	C35	1.386199
C35	C36	1.517262
C35	N94	1.381630
C36	C51	1.517974
C36	C37	1.541592
C36	C47	1.547888
C37	C45	1.403825
C37	C38	1.401168
C38	H39	1.090180
C38	C40	1.392290
C40	C42	1.407046
C40	H41	1.090650
C42	C43	1.405997
C42	N197	1.405781
C43	H44	1.090924
C43	C45	1.389901
C45	H46	1.089789
C47	H50	1.096854
C47	H49	1.097362
C47	H48	1.096406
C51	C52	1.387830
C51	N95	1.378344
C52	C54	1.425734
C52	H53	1.084288
C54	H55	1.084424
C54	C56	1.387722
C56	C57	1.517114
C56	N95	1.380144
C57	C58	1.544653
C57	C68	1.543783
C57	C72	1.515498
C58	C66	1.401859
C58	C59	1.403957
C59	H60	1.091002
C59	C61	1.389411
C61	C63	1.411077
C61	H62	1.090463
C63	C64	1.405831
C63	N198	1.401046
C64	H65	1.090363
C64	C66	1.392211
C66	H67	1.090278
C68	H70	1.098067
C68	H69	1.096658
C68	H71	1.096767
C72	N96	1.377798
C72	C73	1.388277
C73	C75	1.427400
C73	H74	1.084523
C75	H76	1.084586
C75	C77	1.387550
C77	N96	1.377622
C77	C78	1.517444
C78	C89	1.544937
C78	C79	1.541921
C79	C80	1.403064
C79	C87	1.402397
C80	C82	1.387606
C80	H81	1.089636
C82	C84	1.410472
C82	H83	1.089668
C84	C85	1.404944
C84	N199	1.397570
C85	C87	1.390632
C85	H86	1.089964
C87	H88	1.088471
C89	H91	1.096616
C89	H90	1.096829
C89	H92	1.097841
N93	H98	1.025431
N94	H97	1.024963
N95	H100	1.026465
N96	H99	1.026651
C105	C106	1.387849
C105	C174	1.517059
C105	N189	1.379781
C106	H107	1.084214
C106	C108	1.425294
C108	H109	1.084397
C108	C110	1.387657
C110	N189	1.381157
C110	C111	1.519014
C111	C122	1.544016
C111	C126	1.516278
C111	C112	1.545074
C112	C113	1.403624
C112	C120	1.402834
C113	C115	1.393914
C113	H114	1.090868
C115	H116	1.090336
C115	C117	1.406848
C117	C118	1.408184
C118	C120	1.390659
C118	H119	1.090717
C120	H121	1.091387
C122	H123	1.096696
C122	H125	1.096585
C122	H124	1.097854
C126	N190	1.378748
C126	C127	1.388144
C127	C129	1.427140
C127	H128	1.084577
C129	C131	1.387516
C129	H130	1.084508
C131	N190	1.377001
C131	C132	1.517338
C132	C147	1.518849
C132	C143	1.546718
C132	C133	1.545109
C133	C141	1.401600
C133	C134	1.405516
C134	C136	1.393001
C134	H135	1.091087
C136	C138	1.409522
C136	H137	1.090949
C138	C139	1.404448
C139	C141	1.392454
C139	H140	1.090345
C141	H142	1.088431
C143	H146	1.096815
C143	H144	1.096945
C143	H145	1.097395
C147	C148	1.387712
C147	N191	1.379545
C148	H149	1.084321
C148	C150	1.425581
C150	C152	1.387932
C150	H151	1.084510
C152	N191	1.382082
C152	C153	1.519546
C153	C154	1.545338
C153	C164	1.544330
C153	C168	1.515770
C154	C162	1.401774
C154	C155	1.405171
C155	H156	1.091743
C155	C157	1.387278
C157	H158	1.090248
C157	C159	1.410511
C159	C160	1.406590
C160	H161	1.090793
C160	C162	1.396265
C162	H163	1.090958
C164	H165	1.096739
C164	H167	1.096589
C164	H166	1.097764
C168	C169	1.387777
C168	N192	1.381213
C169	C171	1.426284
C169	H170	1.084404
C171	C173	1.386486
C171	H172	1.084389
C173	N192	1.379522
C173	C174	1.518105
C174	C185	1.546320
C174	C175	1.544250
C175	C176	1.408219
C175	C183	1.399549
C176	C178	1.387592
C176	H177	1.091538
C178	H179	1.090336
C178	C180	1.412474
C180	C181	1.404715
C181	H182	1.090498
C181	C183	1.394368
C183	H184	1.088102
C185	H187	1.096887
C185	H188	1.097433
C185	H186	1.096345
N189	H194	1.025216
N190	H193	1.025509
N191	H196	1.025533
N192	H195	1.024193
N197	C201	1.289744
N198	C202	1.289771
N199	C203	1.292084
N200	C204	1.290175
C201	C210	1.457411
C201	H245	1.104312
C202	H246	1.106568
C202	C240	1.455303
C203	H247	1.104736
C203	C230	1.456257
C204	H248	1.105347
C204	C220	1.457374
C205	C213	1.408131
C205	C206	1.407440
C206	C208	1.384897
C206	H207	1.089393
C208	C210	1.409934
C208	H209	1.091249
C210	C211	1.405816
C211	H212	1.087414
C211	C213	1.386176
C213	H214	1.092369
C215	C223	1.406759
C215	C216	1.410680
C216	C218	1.387546
C216	H217	1.091530
C218	H219	1.089979
C218	C220	1.406885
C220	C221	1.409926
C221	H222	1.094639
C221	C223	1.387529
C223	H224	1.088224
C225	C226	1.411112
C225	C233	1.408427
C226	C228	1.385076
C226	H227	1.092176
C228	C230	1.408747
C228	H229	1.089207
C230	C231	1.411084
C231	H232	1.091356
C231	C233	1.386772
C233	H234	1.089904
C235	C236	1.411377
C235	C243	1.408410
C236	H237	1.092233
C236	C238	1.387658
C238	H239	1.090248
C238	C240	1.408814
C240	C241	1.409945
C241	H242	1.092030
C241	C243	1.384964
C243	H244	1.088426
N249	N250	1.225079
N249	N263	1.146502
N250	C258	1.476444
N251	C256	1.352394
N251	C252	1.355645
N251	O257	1.325702
C252	H259	1.086397
C252	C253	1.382075
C253	H260	1.087080
C253	C254	1.401589
C254	C283	1.497452
C254	C255	1.396740
C255	C256	1.376788
C255	H261	1.087687
C256	H262	1.084914
C258	H276	1.099753
C258	H264	1.097824
C258	C283	1.533883
C265	O271	1.284369
C265	C270	1.423209
C265	C266	1.430255
C266	H272	1.087007
C266	C267	1.369028
C267	H273	1.087948
C267	N268	1.363142
N268	C269	1.359981
N268	C279	1.481731
C269	H274	1.084961
C269	C270	1.362722
C270	H275	1.085240
C277	C279	1.450414
C277	C278	1.208755
C278	H280	1.069350
C279	H282	1.099982
C279	H281	1.101288
C283	H284	1.096650
C283	H285	1.100202

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-3558.074634	3557.221775	-0.852859
y	587.199533	-587.575812	-0.376278
z	1314.367419	-1314.826479	-0.459061
μ [Debye]			2.6411

Quadrupole moment

	NUC	ELEC	TOTAL
xx	153707.157721	-154497.753238	-790.595517
yy	67489.065803	-68240.072640	-751.006837
zz	48657.993902	-49384.114988	-726.121086
xy	66841.564271	-66892.033916	-50.469645
xz	38074.790931	-38116.882617	-42.091686
yz	26200.483529	-26227.033627	-26.550098


1/3 trace	-755.907813
Anisotropy	135.067267

Orbitals specifications


Serial	1
Label	a
Occupied orbitals	570
Secondary orbitals	5290
Number of basis functions	5860

Frontier orbitals

All Homo/Lumo range:

Final results


Total energy b-p	-6824.568911630	Eh

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