OI_ternary_2b

Title:	OI_ternary_2b_3
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/99962
Program:
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_ternary_2b_3
C	-2.154462	-4.114673	-1.483433
C	-4.444203	-2.594155	3.552708
C	-6.417627	1.517168	1.480163
C	-3.425617	1.170086	-3.807674
N	-2.339863	-4.315046	-2.747844
N	-4.371129	-3.625920	2.775726
N	-7.287506	1.007595	2.293999
N	-4.450226	1.053349	-3.025385
C	5.114331	7.636602	2.586991
C	5.885541	8.644844	2.005079
H	5.786332	9.720345	2.189479
C	6.831838	8.019167	1.135045
H	7.574399	8.529082	0.511232
C	6.624697	6.639686	1.199846
C	7.164806	5.522474	0.317341
C	5.992845	4.949282	-0.519740
C	6.014116	3.633902	-1.032665
H	6.889028	2.995840	-0.826807
C	4.937839	3.129994	-1.779882
H	4.947570	2.097315	-2.163270
C	3.779359	3.916513	-1.994361
C	3.792974	5.262852	-1.550710
H	2.939624	5.920142	-1.782619
C	4.886723	5.765447	-0.839390
H	4.890730	6.818057	-0.512922
C	8.185137	6.118920	-0.681980
H	8.566810	5.324615	-1.355934
H	9.042528	6.574973	-0.143437
H	7.698215	6.896644	-1.305209
C	7.842971	4.417241	1.111099
C	9.140144	3.906867	1.025311
H	9.939341	4.286195	0.378880
C	9.236758	2.802481	1.929870
H	10.122430	2.181265	2.105143
C	7.996745	2.659255	2.552510
C	7.493223	1.638079	3.562263
C	6.189179	0.983451	3.050626
C	5.981801	0.781269	1.668451
H	6.730962	1.157967	0.954212
C	4.840757	0.129926	1.190666
H	4.698531	0.030668	0.102975
C	3.849176	-0.349110	2.085837
C	4.048881	-0.125844	3.466851
H	3.275099	-0.481310	4.164957
C	5.204833	0.505717	3.938974
H	5.344367	0.643932	5.020341
C	8.541943	0.505407	3.692393
H	8.189518	-0.258652	4.415506
H	9.512291	0.909757	4.048741
H	8.702599	0.019511	2.707715
C	7.282304	2.267718	4.932114
C	7.998369	2.133110	6.122755
H	8.910901	1.543057	6.263209
C	7.324687	2.902370	7.123150
H	7.620075	3.002173	8.173599
C	6.209607	3.493821	6.525428
C	5.054269	4.274644	7.135806
C	3.739882	3.485058	6.916002
C	3.757726	2.072883	6.881122
H	4.716915	1.553379	7.040074
C	2.595007	1.334623	6.647097
H	2.646692	0.234741	6.635060
C	1.353561	1.991418	6.439126
C	1.315933	3.399237	6.585735
H	0.344349	3.906044	6.474807
C	2.491362	4.132584	6.802003
H	2.450619	5.230675	6.869545
C	5.271224	4.387321	8.664022
H	4.423330	4.930105	9.129792
H	6.211219	4.936353	8.883159
H	5.333320	3.377342	9.118656
C	4.930022	5.671111	6.550642
C	5.003628	6.928076	7.155170
H	5.248568	7.123522	8.205272
C	4.695670	7.909764	6.159797
H	4.663703	8.995850	6.303592
C	4.440925	7.231552	4.967422
C	3.981810	7.716497	3.599123
C	2.749454	6.877721	3.184157
C	1.758984	6.599531	4.155656
H	1.902042	6.978626	5.180659
C	0.610559	5.872024	3.844051
H	-0.150087	5.710099	4.622755
C	0.405760	5.372420	2.530111
C	1.377364	5.682271	1.551443
H	1.212604	5.319054	0.525116
C	2.526364	6.417565	1.872333
H	3.264803	6.631538	1.088081
C	3.522290	9.191057	3.710817
H	2.689924	9.282013	4.438611
H	3.175883	9.556959	2.722411
H	4.358401	9.835645	4.054104
N	5.590091	6.433430	2.097286
N	7.171798	3.646990	2.045783
N	6.213469	3.104236	5.197049
N	4.597192	5.882707	5.225309
H	6.180374	3.748939	2.320119
H	5.161074	5.521675	2.327005
H	4.419286	5.147205	4.520980
H	5.487599	3.335456	4.497419
H	-2.959289	-4.323123	-0.737394
H	-5.417172	-2.113916	3.820350
H	-6.549394	1.442977	0.373685
H	-3.412878	0.730697	-4.834376
C	-8.754814	-6.884458	-0.895544
C	-8.960050	-8.168751	-1.404131
H	-9.327712	-9.033800	-0.841488
C	-8.615156	-8.147350	-2.791544
H	-8.648656	-8.998680	-3.480662
C	-8.206420	-6.850793	-3.108746
C	-7.530232	-6.304555	-4.359331
C	-6.108967	-5.824186	-3.976600
C	-5.441584	-4.821431	-4.712761
H	-5.940666	-4.382610	-5.591251
C	-4.167609	-4.375656	-4.335407
H	-3.650085	-3.584257	-4.899990
C	-3.543002	-4.885476	-3.171145
C	-4.174155	-5.949139	-2.480269
H	-3.660571	-6.422865	-1.628310
C	-5.427045	-6.414605	-2.892181
H	-5.901463	-7.255611	-2.360865
C	-7.381151	-7.445518	-5.393104
H	-6.867963	-7.069791	-6.301965
H	-8.376526	-7.842200	-5.684750
H	-6.778864	-8.273215	-4.965052
C	-8.304968	-5.159512	-4.991818
C	-8.895765	-5.032100	-6.250903
H	-8.963734	-5.816638	-7.013300
C	-9.389463	-3.693129	-6.366574
H	-9.910962	-3.264450	-7.230018
C	-9.088777	-3.030134	-5.175758
C	-9.326210	-1.594804	-4.729137
C	-8.012305	-0.981385	-4.190265
C	-6.783515	-1.294306	-4.814552
H	-6.771050	-2.055025	-5.611427
C	-5.593090	-0.659077	-4.448718
H	-4.655413	-0.954684	-4.944841
C	-5.582714	0.331375	-3.431645
C	-6.802189	0.601040	-2.768043
H	-6.795999	1.350560	-1.960654
C	-7.993376	-0.029727	-3.151056
H	-8.930923	0.225931	-2.637730
C	-9.729122	-0.748764	-5.963405
H	-9.899451	0.306183	-5.664376
H	-10.660911	-1.142881	-6.419489
H	-8.924134	-0.779103	-6.726840
C	-10.449100	-1.523643	-3.705493
C	-11.753864	-1.041187	-3.819505
H	-12.207684	-0.614607	-4.720980
C	-12.391399	-1.210686	-2.551207
H	-13.418223	-0.923112	-2.298812
C	-11.466822	-1.794031	-1.682457
C	-11.546500	-2.028804	-0.180759
C	-10.479043	-1.160445	0.529497
C	-10.042592	0.049019	-0.051659
H	-10.510656	0.386635	-0.990680
C	-9.029519	0.811170	0.535594
H	-8.707299	1.750384	0.058851
C	-8.419382	0.390077	1.744888
C	-8.949232	-0.749182	2.398041
H	-8.514100	-1.048845	3.364705
C	-9.947091	-1.522029	1.786299
H	-10.310837	-2.440392	2.275166
C	-12.930692	-1.559235	0.329009
H	-12.994155	-1.686511	1.429312
H	-13.743341	-2.146842	-0.147663
H	-13.079825	-0.485627	0.093750
C	-11.349481	-3.486223	0.200950
C	-12.162604	-4.346948	0.940243
H	-13.173920	-4.125264	1.299294
C	-11.434345	-5.559615	1.156460
H	-11.785928	-6.441282	1.704069
C	-10.189427	-5.416803	0.544451
C	-8.977107	-6.334019	0.504805
C	-7.753477	-5.560969	1.054444
C	-7.907446	-4.773369	2.220795
H	-8.911737	-4.679511	2.666113
C	-6.820901	-4.136403	2.824410
H	-6.980287	-3.566159	3.753185
C	-5.519243	-4.243063	2.264663
C	-5.365443	-5.037167	1.104939
H	-4.355241	-5.137534	0.679156
C	-6.459986	-5.679601	0.510992
H	-6.304248	-6.291366	-0.387429
C	-9.218507	-7.527223	1.463259
H	-9.378607	-7.165255	2.499412
H	-8.339076	-8.203639	1.453937
H	-10.113975	-8.103859	1.151180
N	-8.315886	-6.101454	-1.949103
N	-8.441958	-3.937746	-4.359778
N	-10.301101	-1.983937	-2.408485
N	-10.160687	-4.158391	-0.030365
H	-8.058658	-3.694834	-3.431022
H	-8.011428	-5.119312	-1.846916
H	-9.351286	-3.793871	-0.556661
H	-9.408970	-2.355982	-2.042782
N	2.669079	-1.002847	1.699899
N	0.167470	1.343415	6.072112
N	-0.711860	4.633170	2.128989
N	2.661089	3.328671	-2.600764
C	2.598388	-1.611949	0.560752
C	0.212307	0.214962	5.437511
C	-1.471253	4.034345	2.990831
C	1.491755	3.624351	-2.131735
C	-0.924719	-3.537620	-0.947009
C	0.209666	-3.353831	-1.771906
H	0.152481	-3.690956	-2.818109
C	1.354703	-2.746338	-1.260513
H	2.238514	-2.601745	-1.904158
C	1.391792	-2.282597	0.079364
C	0.255480	-2.473079	0.902826
H	0.296449	-2.116942	1.941838
C	-0.885087	-3.100470	0.399581
H	-1.775851	-3.233532	1.036155
C	-2.202241	1.873580	-3.423405
C	-1.034451	1.722061	-4.212156
H	-1.080821	1.111244	-5.129632
C	0.175682	2.295308	-3.816357
H	1.098998	2.148486	-4.397918
C	0.238090	3.071743	-2.636713
C	-0.940753	3.267134	-1.873067
H	-0.881856	3.873933	-0.952268
C	-2.139263	2.664950	-2.251521
H	-3.054324	2.775009	-1.653423
C	-5.177256	2.159349	1.901410
C	-4.308920	2.665006	0.901332
H	-4.595759	2.549966	-0.158106
C	-3.107076	3.276466	1.247241
H	-2.438435	3.702530	0.486668
C	-2.715133	3.368141	2.605454
C	-3.574803	2.840015	3.603414
H	-3.275293	2.917460	4.661727
C	-4.796654	2.259296	3.260227
H	-5.482748	1.864359	4.025231
C	-3.258770	-1.934446	4.098789
C	-3.403348	-0.715551	4.808436
H	-4.414839	-0.311523	4.977288
C	-2.286197	-0.014170	5.261486
H	-2.382255	0.935541	5.808583
C	-0.983368	-0.512730	5.015936
C	-0.839700	-1.749651	4.334952
H	0.174339	-2.150853	4.169151
C	-1.957758	-2.453797	3.888443
H	-1.858259	-3.412690	3.358344
H	3.473454	-1.668096	-0.130670
H	1.179773	-0.252917	5.132595
H	-1.231116	4.002837	4.081220
H	1.384337	4.287173	-1.238661
N	3.509411	3.326788	2.594762
C	3.482946	3.000937	1.274650
C	2.414669	2.282117	0.747731
C	1.343625	1.901167	1.566335
C	1.394128	2.273517	2.922656
C	2.480028	2.977556	3.419589
O	4.541295	3.988793	3.088744
C	0.167861	1.121060	1.047317
N	0.377466	0.736392	-0.346322
N	-0.517240	0.123356	-0.929234
N	-1.263600	-0.445629	-1.594748
N	-6.853531	-2.700862	-1.133709
C	-5.663796	-2.599788	-1.796488
C	-4.581249	-1.945359	-1.216368
C	-4.695338	-1.408694	0.087713
C	-5.946925	-1.540779	0.736146
C	-7.005600	-2.170095	0.112112
O	-7.879202	-3.317848	-1.685839
C	-3.642927	-0.768876	0.796313
C	-2.856298	-0.216786	1.554420
H	0.036860	0.215626	1.685280
H	-0.751215	1.747107	1.145254
H	4.356371	3.320978	0.692365
H	2.432676	1.995103	-0.311507
H	0.582975	2.016049	3.617524
H	2.584961	3.305531	4.460788
H	-5.642830	-3.055333	-2.795613
H	-3.645027	-1.850303	-1.783188
H	-6.091645	-1.146192	1.747841
H	-7.993702	-2.301838	0.571060
H	-2.194100	0.277974	2.250094

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	N5	1.293544
C1	H101	1.117038
C1	C205	1.460482
C2	N6	1.293669
C2	C235	1.462420
C2	H102	1.117556
C3	C225	1.458892
C3	N7	1.295640
C3	H103	1.116764
C4	H104	1.116844
C4	C215	1.462606
C4	N8	1.294382
N5	C117	1.397182
N6	C180	1.400077
N7	C159	1.401426
N8	C138	1.403147
C9	C78	1.520985
C9	N93	1.383395
C9	C10	1.396402
C10	H11	1.095695
C10	C12	1.429653
C12	H13	1.095698
C12	C14	1.396450
C14	C15	1.522727
C14	N93	1.385045
C15	C26	1.547728
C15	C16	1.550080
C15	C30	1.520362
C16	C17	1.412009
C16	C24	1.411315
C17	H18	1.102258
C17	C19	1.403791
C19	H20	1.101592
C19	C21	1.416577
C21	C22	1.417618
C21	N200	1.401360
C22	C24	1.398165
C22	H23	1.101824
C24	H25	1.102082
C26	H28	1.110465
C26	H29	1.109218
C26	H27	1.109418
C30	C31	1.396603
C30	N94	1.384700
C31	H32	1.095663
C31	C33	1.430814
C33	C35	1.394929
C33	H34	1.095922
C35	C36	1.521820
C35	N94	1.383088
C36	C51	1.522309
C36	C47	1.549094
C36	C37	1.546234
C37	C45	1.409371
C37	C38	1.412194
C38	H39	1.101490
C38	C40	1.398037
C40	H41	1.101432
C40	C42	1.419169
C42	C43	1.413128
C42	N197	1.403192
C43	H44	1.101111
C43	C45	1.399283
C45	H46	1.099057
C47	H49	1.109982
C47	H50	1.109727
C47	H48	1.109451
C51	N95	1.382881
C51	C52	1.395885
C52	C54	1.430523
C52	H53	1.095722
C54	H55	1.095745
C54	C56	1.396599
C56	C57	1.522186
C56	N95	1.384335
C57	C72	1.519202
C57	C68	1.547647
C57	C58	1.548991
C58	C66	1.411059
C58	C59	1.412718
C59	H60	1.102359
C59	C61	1.397036
C61	C63	1.419795
C61	H62	1.101162
C63	N198	1.400506
C63	C64	1.415932
C64	C66	1.402215
C64	H65	1.101423
C66	H67	1.100920
C68	H71	1.109327
C68	H69	1.109270
C68	H70	1.110427
C72	C73	1.396722
C72	N96	1.382771
C73	C75	1.431544
C73	H74	1.095859
C75	H76	1.096030
C75	C77	1.395215
C77	N96	1.382139
C77	C78	1.522564
C78	C89	1.548536
C78	C79	1.547398
C79	C80	1.415002
C79	C87	1.407975
C80	C82	1.394721
C80	H81	1.102184
C82	C84	1.420558
C82	H83	1.100537
C84	C85	1.413440
C84	N199	1.398736
C85	H86	1.101099
C85	C87	1.401367
C87	H88	1.098238
C89	H92	1.110145
C89	H91	1.109428
C89	H90	1.109409
N93	H98	1.033501
N94	H97	1.033719
N95	H100	1.034327
N96	H99	1.033776
C105	C106	1.396493
C105	C174	1.520978
C105	N189	1.384102
C106	H107	1.095469
C106	C108	1.429799
C108	H109	1.095796
C108	C110	1.395974
C110	N189	1.385014
C110	C111	1.523012
C111	C122	1.546839
C111	C126	1.520322
C111	C112	1.548299
C112	C113	1.411684
C112	C120	1.410525
C113	C115	1.401471
C113	H114	1.101541
C115	H116	1.101316
C115	C117	1.416177
C117	C118	1.416702
C118	C120	1.398593
C118	H119	1.101826
C120	H121	1.102116
C122	H123	1.109306
C122	H125	1.109531
C122	H124	1.110488
C126	N190	1.382372
C126	C127	1.396629
C127	C129	1.431768
C127	H128	1.096070
C129	C131	1.395714
C129	H130	1.096021
C131	N190	1.381289
C131	C132	1.521846
C132	C147	1.521116
C132	C133	1.546936
C132	C143	1.549691
C133	C141	1.409243
C133	C134	1.413357
C134	C136	1.398021
C134	H135	1.101753
C136	C138	1.419697
C136	H137	1.101254
C138	C139	1.414287
C139	C141	1.401247
C139	H140	1.101679
C141	H142	1.099026
C143	H146	1.109847
C143	H144	1.109659
C143	H145	1.109761
C147	C148	1.395770
C147	N191	1.384198
C148	H149	1.095709
C148	C150	1.429601
C150	C152	1.396374
C150	H151	1.095797
C152	N191	1.386393
C152	C153	1.522026
C153	C154	1.548540
C153	C164	1.548014
C153	C168	1.519404
C154	C155	1.411041
C154	C162	1.411831
C155	C157	1.397160
C155	H156	1.102192
C157	H158	1.101469
C157	C159	1.418442
C159	C160	1.416073
C160	H161	1.101625
C160	C162	1.402584
C162	H163	1.102131
C164	H165	1.109456
C164	H167	1.109153
C164	H166	1.110358
C168	C169	1.395912
C168	N192	1.385116
C169	C171	1.430970
C169	H170	1.095820
C171	C173	1.394550
C171	H172	1.095820
C173	N192	1.383778
C173	C174	1.520716
C174	C185	1.549402
C174	C175	1.548218
C175	C176	1.415767
C175	C183	1.408024
C176	C178	1.396659
C176	H177	1.102596
C178	H179	1.101456
C178	C180	1.420918
C180	C181	1.413937
C181	H182	1.100851
C181	C183	1.401256
C183	H184	1.098031
C185	H187	1.109515
C185	H186	1.109174
C185	H188	1.109850
N189	H194	1.033314
N190	H193	1.033689
N191	H196	1.033467
N192	H195	1.031984
N197	C201	1.293699
N198	C202	1.295428
N199	C203	1.295392
N200	C204	1.294124
C201	H245	1.116672
C201	C210	1.461977
C202	H246	1.117083
C202	C240	1.461814
C203	H247	1.116963
C203	C230	1.462731
C204	H248	1.117341
C204	C220	1.460156
C205	C206	1.414589
C205	C213	1.416325
C206	H207	1.100665
C206	C208	1.393442
C208	H209	1.102864
C208	C210	1.418345
C210	C211	1.416184
C211	C213	1.395625
C211	H212	1.099118
C213	H214	1.102901
C215	C223	1.415466
C215	C216	1.417328
C216	C218	1.396313
C216	H217	1.103181
C218	C220	1.413614
C218	H219	1.101037
C220	C221	1.418099
C221	H222	1.104330
C221	C223	1.393657
C223	H224	1.098714
C225	C226	1.417693
C225	C233	1.414649
C226	C228	1.392109
C226	H227	1.103594
C228	C230	1.416604
C228	H229	1.098672
C230	C231	1.419109
C231	H232	1.102602
C231	C233	1.395684
C233	H234	1.100878
C235	C236	1.417818
C235	C243	1.416547
C236	C238	1.394710
C236	H237	1.102209
C238	H239	1.100224
C238	C240	1.416411
C240	C241	1.419279
C241	H242	1.103054
C241	C243	1.394721
C243	H244	1.100173
N249	O255	1.321761
N249	C254	1.364526
N249	C250	1.359991
C250	C251	1.391244
C250	H271	1.097430
C251	C252	1.400847
C251	H272	1.097582
C252	C256	1.503452
C252	C253	1.407409
C253	C254	1.386287
C253	H273	1.098681
C254	H274	1.096665
C256	N257	1.460868
C256	H270	1.116345
C256	H269	1.115334
N257	N258	1.231299
N258	N259	1.150524
N260	C265	1.362685
N260	C261	1.365635
N260	O266	1.318150
C261	H275	1.098277
C261	C262	1.391662
C262	H276	1.098559
C262	C263	1.414798
C263	C267	1.420933
C263	C264	1.415762
C264	C265	1.380670
C264	H277	1.095522
C265	H278	1.097422
C267	C268	1.224057
C268	H279	1.080396

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-3586.006490	3585.873605	-0.132885
y	682.962603	-683.069256	-0.106653
z	1591.491765	-1590.951201	0.540564
μ [Debye]			1.4406

Quadrupole moment

	NUC	ELEC	TOTAL
xx	156484.418318	-157266.737558	-782.319240
yy	66490.158020	-67226.781315	-736.623295
zz	48671.878090	-49376.755475	-704.877385
xy	67312.839844	-67361.071580	-48.231736
xz	37234.872115	-37273.638912	-38.766797
yz	26862.173869	-26879.499399	-17.325530


1/3 trace	-741.273306
Anisotropy	130.133002

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	-6738.469704626	Eh

Report data

This HTML file

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