OI_7b

Title:	OI_7b
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/99952
Program:
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_7b
C	-1.511141	-4.218320	-1.155827
C	-4.398351	-2.898396	3.040599
C	-6.343769	2.359809	1.457699
C	-4.199187	1.028429	-3.014230
N	-2.030362	-3.867675	-2.282332
N	-4.280516	-4.093149	2.568974
N	-6.715350	1.279937	2.061424
N	-5.306575	1.673416	-3.171806
C	5.330132	7.632349	2.520351
C	6.215958	8.446928	1.828944
H	6.324156	9.518894	1.951755
C	6.953362	7.622299	0.929023
H	7.722604	7.951876	0.239327
C	6.503927	6.319768	1.089691
C	6.834568	5.044036	0.338213
C	5.519607	4.413085	-0.158379
C	5.296612	3.031970	-0.186896
H	6.058652	2.356766	0.198319
C	4.108818	2.512115	-0.696246
H	3.934355	1.435323	-0.708533
C	3.096813	3.361088	-1.174357
C	3.335577	4.750485	-1.183130
H	2.595040	5.429676	-1.606393
C	4.523035	5.257005	-0.680060
H	4.700631	6.333554	-0.686257
C	7.656781	5.406690	-0.920316
H	7.889006	4.498627	-1.490238
H	8.596815	5.897613	-0.637587
H	7.083424	6.088486	-1.558999
C	7.652788	4.089007	1.183353
C	8.982071	3.711328	1.067809
H	9.682074	4.063388	0.318641
C	9.263662	2.785590	2.112068
H	10.211334	2.290313	2.290074
C	8.103138	2.609075	2.850894
C	7.791437	1.591008	3.931955
C	6.797850	0.542788	3.377702
C	6.736236	0.283123	1.997494
H	7.406243	0.829608	1.331441
C	5.837573	-0.634734	1.468719
H	5.817221	-0.785406	0.388970
C	4.952646	-1.339992	2.310387
C	5.081405	-1.150430	3.700063
H	4.417424	-1.716207	4.355247
C	5.983344	-0.222262	4.223486
H	6.034807	-0.054848	5.300927
C	9.086195	0.811820	4.263708
H	8.877907	0.053896	5.027824
H	9.862097	1.493067	4.636067
H	9.456517	0.302293	3.366254
C	7.279138	2.232955	5.208278
C	7.770941	2.143512	6.503805
H	8.655150	1.597451	6.812525
C	6.914710	2.902602	7.352127
H	7.022819	3.030635	8.423394
C	5.913748	3.446754	6.562369
C	4.683609	4.255029	6.938504
C	3.424032	3.535745	6.414707
C	3.382239	2.133176	6.383338
H	4.258960	1.572074	6.711248
C	2.252094	1.454813	5.946530
H	2.237987	0.364538	5.962918
C	1.116584	2.165628	5.506697
C	1.135697	3.566290	5.596092
H	0.244425	4.118499	5.296983
C	2.272158	4.237246	6.035262
H	2.271895	5.324417	6.079591
C	4.570993	4.295233	8.479926
H	3.673607	4.854241	8.771819
H	5.450239	4.783783	8.919691
H	4.498409	3.275895	8.877999
C	4.746268	5.681830	6.424710
C	4.896387	6.887322	7.096807
H	5.063274	7.008602	8.161455
C	4.786706	7.936970	6.137029
H	4.851794	9.000469	6.339342
C	4.572592	7.353459	4.895862
C	4.261662	7.964346	3.541026
C	2.881159	7.467749	3.056088
C	1.872312	7.181772	3.987585
H	2.080617	7.334891	5.047915
C	0.632298	6.701982	3.586161
H	-0.139425	6.496099	4.328554
C	0.353863	6.497474	2.218801
C	1.318728	6.896471	1.276228
H	1.089961	6.784309	0.215753
C	2.569991	7.349094	1.693126
H	3.330333	7.598981	0.953386
C	4.170159	9.498214	3.690415
H	3.383916	9.758627	4.408942
H	3.927028	9.954418	2.722990
H	5.124620	9.907213	4.046400
N	5.527723	6.346718	2.063230
N	7.138427	3.417138	2.275752
N	6.151319	3.031075	5.266732
N	4.565742	5.988399	5.093227
H	6.165013	3.498614	2.582802
H	4.981978	5.528384	2.356621
H	4.359903	5.290107	4.369146
H	5.538574	3.280683	4.480677
H	-2.087699	-4.787935	-0.402126
H	-5.385372	-2.416808	3.163951
H	-6.888922	2.767436	0.586965
H	-4.135745	-0.057717	-3.208611
C	-8.708298	-6.903595	-1.066329
C	-8.858321	-8.085974	-1.777082
H	-9.296509	-9.004315	-1.401766
C	-8.324877	-7.879619	-3.084662
H	-8.285599	-8.610553	-3.885067
C	-7.859185	-6.574700	-3.146840
C	-7.116511	-5.811379	-4.228049
C	-5.830981	-5.206882	-3.617112
C	-5.331880	-3.942477	-3.956608
H	-5.914633	-3.298603	-4.613750
C	-4.088981	-3.508784	-3.492312
H	-3.698053	-2.532895	-3.783376
C	-3.302815	-4.318569	-2.652703
C	-3.813798	-5.584411	-2.294299
H	-3.205436	-6.258691	-1.689898
C	-5.050013	-6.009083	-2.767028
H	-5.417011	-7.002133	-2.501660
C	-6.659316	-6.809658	-5.317006
H	-6.106554	-6.279620	-6.102254
H	-7.525679	-7.309086	-5.768766
H	-6.004440	-7.571551	-4.878026
C	-8.019042	-4.781389	-4.881923
C	-8.571678	-4.754159	-6.154917
H	-8.417793	-5.492735	-6.933488
C	-9.390875	-3.592930	-6.249970
H	-9.953216	-3.276667	-7.121340
C	-9.330209	-2.927857	-5.033946
C	-9.846348	-1.554251	-4.644471
C	-8.650183	-0.628207	-4.337088
C	-7.387719	-0.895973	-4.885033
H	-7.279864	-1.734792	-5.574012
C	-6.281707	-0.124834	-4.554002
H	-5.310959	-0.353922	-4.994374
C	-6.407679	0.959129	-3.662761
C	-7.696768	1.317278	-3.227049
H	-7.805947	2.192833	-2.585510
C	-8.795401	0.518434	-3.540975
H	-9.780573	0.761940	-3.138757
C	-10.597682	-0.946486	-5.849460
H	-10.949651	0.061654	-5.600784
H	-11.460451	-1.568708	-6.121392
H	-9.924296	-0.876943	-6.711780
C	-10.780249	-1.577732	-3.449811
C	-12.089042	-1.136393	-3.321293
H	-12.718137	-0.770280	-4.124856
C	-12.452224	-1.235500	-1.946162
H	-13.410088	-0.967635	-1.514252
C	-11.358184	-1.735034	-1.256258
C	-11.137677	-1.971709	0.227137
C	-9.925842	-1.135570	0.694597
C	-9.836269	0.209323	0.284767
H	-10.587023	0.594250	-0.408356
C	-8.829659	1.046590	0.743760
H	-8.820059	2.088515	0.422205
C	-7.835412	0.557785	1.620499
C	-7.935273	-0.778315	2.042982
H	-7.172481	-1.157386	2.724190
C	-8.957899	-1.610734	1.586923
H	-9.002602	-2.643849	1.927735
C	-12.361332	-1.426028	1.001303
H	-12.213244	-1.568338	2.078660
H	-13.273847	-1.952708	0.694918
H	-12.489836	-0.355866	0.802316
C	-11.006934	-3.449300	0.541526
C	-11.867748	-4.291981	1.231019
H	-12.811757	-4.009095	1.682671
C	-11.298447	-5.597628	1.226805
H	-11.718499	-6.481857	1.693297
C	-10.099512	-5.535394	0.533534
C	-8.991891	-6.562796	0.382234
C	-7.720907	-6.004913	1.055781
C	-7.835200	-5.141608	2.157598
H	-8.829339	-4.927310	2.555248
C	-6.719165	-4.543127	2.724729
H	-6.841556	-3.876825	3.579214
C	-5.435585	-4.791040	2.196869
C	-5.307340	-5.762293	1.188989
H	-4.307485	-5.992732	0.819076
C	-6.435432	-6.347568	0.617132
H	-6.323683	-7.052803	-0.206126
C	-9.393016	-7.852504	1.129515
H	-9.565725	-7.635751	2.190574
H	-8.587894	-8.593055	1.049173
H	-10.309790	-8.277625	0.700847
N	-8.112520	-5.999910	-1.920756
N	-8.500768	-3.672145	-4.215937
N	-10.356340	-1.937360	-2.184799
N	-9.947012	-4.226175	0.115751
H	-8.193538	-3.403318	-3.275193
H	-7.814726	-5.053549	-1.667113
H	-9.118470	-3.858776	-0.362602
H	-9.435792	-2.325235	-1.957822
N	3.879068	-2.146409	1.883498
N	-0.042363	1.545051	5.025300
N	-0.833047	5.900217	1.770874
N	1.903563	2.764000	-1.590483
C	3.527555	-2.192440	0.639917
C	0.055615	0.392124	4.455734
C	-1.343861	4.961510	2.496583
C	0.792317	3.421195	-1.572580
C	-0.157660	-3.844090	-0.759560
C	0.710616	-3.164335	-1.633461
H	0.382410	-2.983395	-2.656479
C	1.930246	-2.692154	-1.175817
H	2.586355	-2.135818	-1.849210
C	2.323294	-2.868305	0.169745
C	1.484927	-3.612481	1.024171
H	1.800600	-3.773755	2.054995
C	0.273052	-4.100156	0.558189
H	-0.382094	-4.660862	1.228043
C	-2.955036	1.649051	-2.588827
C	-1.765535	0.896425	-2.687356
H	-1.817085	-0.144468	-3.011451
C	-0.541377	1.471784	-2.394556
H	0.382970	0.906349	-2.505621
C	-0.473246	2.804222	-1.939407
C	-1.668685	3.538041	-1.789025
H	-1.617049	4.559686	-1.407636
C	-2.891900	2.975848	-2.122503
H	-3.817785	3.544133	-2.040517
C	-5.117648	3.071269	1.795008
C	-4.677044	4.110442	0.947108
H	-5.309092	4.411615	0.108922
C	-3.457477	4.736650	1.156467
H	-3.120039	5.547408	0.510799
C	-2.630154	4.334939	2.222760
C	-3.073744	3.303723	3.079803
H	-2.425843	2.987869	3.901480
C	-4.300208	2.689526	2.877424
H	-4.645323	1.891858	3.533845
C	-3.258746	-2.068790	3.389673
C	-3.478148	-0.828618	4.025633
H	-4.501656	-0.527784	4.261254
C	-2.411823	-0.016719	4.377392
H	-2.564021	0.919628	4.912683
C	-1.094425	-0.407796	4.071414
C	-0.879443	-1.632783	3.408031
H	0.138239	-1.927541	3.145464
C	-1.942800	-2.454673	3.078475
H	-1.787801	-3.398866	2.560142
H	4.079323	-1.648412	-0.148873
H	1.038978	-0.064737	4.244469
H	-0.812322	4.571934	3.383214
H	0.731973	4.466133	-1.218998
N	-1.995995	-1.173697	0.138194
N	-2.531565	0.006070	0.520604
N	-6.833365	-2.429198	-1.103451
C	-5.697047	-2.970846	-0.595957
C	-4.706454	-2.158683	-0.074549
C	-4.854177	-0.764783	-0.090306
C	-6.003089	-0.252992	-0.698298
C	-6.980473	-1.087680	-1.192918
O	-7.816738	-3.213997	-1.516147
C	-3.967297	0.217737	0.620812
H	-5.651210	-4.055573	-0.613483
H	-3.817348	-2.624261	0.335111
H	-6.159029	0.819123	-0.782489
H	-7.903198	-0.738831	-1.643556
N	-0.697393	-1.040027	0.188904
H	-4.242013	0.224647	1.689380
C	3.447505	3.192921	2.807134
C	2.251419	3.672938	2.190395
C	1.397190	2.799500	1.573005
N	1.631262	1.453320	1.577054
C	2.662794	0.958860	2.320324
C	3.544372	1.780554	2.957292
O	4.398763	3.968942	3.186562
H	2.067010	4.741624	2.135718
H	0.530243	3.131070	1.006366
H	2.755760	-0.123852	2.331639
H	4.364002	1.349190	3.522610
H	-4.167468	1.224693	0.236866
C	-1.560072	0.912949	0.816698
C	-0.381610	0.224204	0.598782
C	1.061115	0.575623	0.542780
H	1.608659	-0.371016	0.587626
H	1.308155	1.040899	-0.426393
H	-1.796458	1.921325	1.134336

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	C205	1.459105
C1	N5	1.289014
C1	H101	1.106772
C2	C235	1.452169
C2	H102	1.105149
C2	N6	1.289864
C3	N7	1.291774
C3	C225	1.457163
C3	H103	1.105228
C4	H104	1.105226
C4	C215	1.453977
C4	N8	1.291180
N5	C117	1.399864
N6	C180	1.399893
N7	C159	1.403730
N8	C138	1.401311
C9	C78	1.514472
C9	C10	1.387902
C9	N93	1.378713
C10	H11	1.084389
C10	C12	1.426055
C12	C14	1.387225
C12	H13	1.084452
C14	N93	1.378941
C14	C15	1.517081
C15	C30	1.515198
C15	C26	1.546431
C15	C16	1.540722
C16	C24	1.406239
C16	C17	1.399293
C17	H18	1.088575
C17	C19	1.393033
C19	H20	1.090903
C19	C21	1.404813
C21	C22	1.409791
C21	N200	1.397683
C22	C24	1.385532
C22	H23	1.090343
C24	H25	1.091117
C26	H28	1.097545
C26	H27	1.096958
C26	H29	1.096130
C30	C31	1.386717
C30	N94	1.381778
C31	H32	1.084068
C31	C33	1.423644
C33	C35	1.387025
C33	H34	1.084005
C35	C36	1.517337
C35	N94	1.383626
C36	C47	1.547124
C36	C37	1.546989
C36	C51	1.517744
C37	C45	1.401454
C37	C38	1.405773
C38	C40	1.389122
C38	H39	1.091412
C40	H41	1.090400
C40	C42	1.410280
C42	C43	1.408443
C42	N197	1.408940
C43	C45	1.396052
C43	H44	1.090981
C45	H46	1.091583
C47	H48	1.096224
C47	H49	1.097621
C47	H50	1.096439
C51	N95	1.382891
C51	C52	1.388618
C52	H53	1.084120
C52	C54	1.424429
C54	H55	1.084294
C54	C56	1.386270
C56	C57	1.519219
C56	N95	1.381269
C57	C68	1.546054
C57	C72	1.517784
C57	C58	1.542164
C58	C66	1.401034
C58	C59	1.403542
C59	H60	1.091330
C59	C61	1.388598
C61	C63	1.409998
C61	H62	1.090489
C63	N198	1.400006
C63	C64	1.403642
C64	C66	1.390898
C64	H65	1.090306
C66	H67	1.088074
C68	H70	1.097793
C68	H71	1.096713
C68	H69	1.096810
C72	N96	1.378195
C72	C73	1.388331
C73	C75	1.426522
C73	H74	1.084452
C75	H76	1.084527
C75	C77	1.388101
C77	N96	1.379272
C77	C78	1.518367
C78	C89	1.543839
C78	C79	1.545174
C79	C80	1.402584
C79	C87	1.403058
C80	H81	1.091391
C80	C82	1.388875
C82	H83	1.090455
C82	C84	1.410328
C84	C85	1.406630
C84	N199	1.402180
C85	C87	1.394392
C85	H86	1.090652
C87	H88	1.089853
C89	H90	1.096482
C89	H91	1.096881
C89	H92	1.097726
N93	H98	1.026444
N94	H97	1.023940
N95	H100	1.027445
N96	H99	1.026779
C105	N189	1.379000
C105	C106	1.387695
C105	C174	1.514894
C106	H107	1.084536
C106	C108	1.427204
C108	H109	1.084646
C108	C110	1.386921
C110	N189	1.377622
C110	C111	1.517642
C111	C122	1.546420
C111	C112	1.546366
C111	C126	1.517561
C112	C113	1.401099
C112	C120	1.405732
C113	C115	1.395871
C113	H114	1.089042
C115	C117	1.406681
C115	H116	1.090826
C117	C118	1.411352
C118	C120	1.389980
C118	H119	1.090898
C120	H121	1.091447
C122	H123	1.096860
C122	H124	1.097315
C122	H125	1.096379
C126	N190	1.380587
C126	C127	1.388042
C127	C129	1.424279
C127	H128	1.084135
C129	C131	1.387342
C129	H130	1.084221
C131	N190	1.382416
C131	C132	1.518185
C132	C143	1.544629
C132	C147	1.516553
C132	C133	1.543649
C133	C141	1.403449
C133	C134	1.402055
C134	C136	1.388345
C134	H135	1.090844
C136	H137	1.090302
C136	C138	1.408956
C138	C139	1.407077
C139	H140	1.090913
C139	C141	1.394165
C141	H142	1.091622
C143	H146	1.096303
C143	H144	1.096389
C143	H145	1.097943
C147	N191	1.381770
C147	C148	1.387168
C148	C150	1.425731
C148	H149	1.084211
C150	C152	1.386515
C150	H151	1.084344
C152	C153	1.518256
C152	N191	1.380875
C153	C164	1.547396
C153	C154	1.544730
C153	C168	1.516314
C154	C155	1.408801
C154	C162	1.399621
C155	C157	1.387428
C155	H156	1.091888
C157	H158	1.090457
C157	C159	1.412845
C159	C160	1.404859
C160	C162	1.395233
C160	H161	1.090684
C162	H163	1.088796
C164	H167	1.096063
C164	H166	1.097245
C164	H165	1.096759
C168	N192	1.381396
C168	C169	1.387989
C169	H170	1.084050
C169	C171	1.424373
C171	C173	1.386342
C171	H172	1.084398
C173	N192	1.382697
C173	C174	1.518312
C174	C185	1.543592
C174	C175	1.542822
C175	C176	1.404407
C175	C183	1.400811
C176	H177	1.091952
C176	C178	1.387570
C178	H179	1.090451
C178	C180	1.409849
C180	C181	1.405561
C181	H182	1.090710
C181	C183	1.393614
C183	H184	1.089769
C185	H186	1.096657
C185	H187	1.096856
C185	H188	1.097706
N189	H194	1.024019
N190	H193	1.025503
N191	H196	1.024390
N192	H195	1.024835
N197	C201	1.293125
N198	C202	1.289668
N199	C203	1.291803
N200	C204	1.291159
C201	H245	1.105714
C201	C210	1.458801
C202	C240	1.452642
C202	H246	1.104698
C203	H247	1.104725
C203	C230	1.456749
C204	H248	1.104788
C204	C220	1.454946
C205	C206	1.407008
C205	C213	1.409803
C206	H207	1.089506
C206	C208	1.385602
C208	H209	1.092449
C208	C210	1.412818
C210	C211	1.409503
C211	C213	1.386942
C211	H212	1.090072
C213	H214	1.091930
C215	C216	1.411052
C215	C223	1.407777
C216	C218	1.383955
C216	H217	1.091400
C218	H219	1.089252
C218	C220	1.409679
C220	C221	1.410737
C221	H222	1.091734
C221	C223	1.386911
C223	H224	1.089464
C225	C226	1.411717
C225	C233	1.409099
C226	H227	1.092129
C226	C228	1.386836
C228	C230	1.408125
C228	H229	1.089991
C230	C231	1.412339
C231	H232	1.093020
C231	C233	1.386510
C233	H234	1.089159
C235	C243	1.406223
C235	C236	1.410889
C236	H237	1.092514
C236	C238	1.385627
C238	H239	1.089241
C238	C240	1.407872
C240	C241	1.409570
C241	H242	1.091559
C241	C243	1.383777
C243	H244	1.088207
N249	N250	1.350897
N249	N263	1.306448
N250	C258	1.454706
N250	C277	1.361580
N251	O257	1.324103
N251	C252	1.357259
N251	C256	1.352522
C252	H259	1.085837
C252	C253	1.383022
C253	H260	1.084018
C253	C254	1.401795
C254	C255	1.396991
C254	C258	1.502528
C255	C256	1.377184
C255	H261	1.086662
C256	H262	1.084523
C258	H276	1.096104
C258	H264	1.103338
N263	C278	1.366016
C265	O271	1.284938
C265	C266	1.428778
C265	C270	1.423626
C266	H272	1.085857
C266	C267	1.368857
C267	H273	1.087482
C267	N268	1.366384
N268	C279	1.471443
N268	C269	1.364184
C269	C270	1.363117
C269	H274	1.086755
C270	H275	1.085105
C277	C278	1.382256
C277	H282	1.083325
C278	C279	1.485963
C279	H280	1.094505
C279	H281	1.103090

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-3586.055542	3585.019920	-1.035622
y	742.750914	-742.307813	0.443101
z	1688.588948	-1688.959539	-0.370592
μ [Debye]			3.0141

Quadrupole moment

	NUC	ELEC	TOTAL
xx	155987.238478	-156757.388766	-770.150288
yy	68218.748034	-68957.553044	-738.805011
zz	43350.920796	-44082.789955	-731.869159
xy	61283.614643	-61337.890132	-54.275490
xz	38390.077794	-38424.599263	-34.521469
yz	25709.377429	-25732.138128	-22.760698


1/3 trace	-746.941486
Anisotropy	123.348565

Orbitals specifications


Serial	1
Label	a
Occupied orbitals	566
Secondary orbitals	5251
Number of basis functions	5817

Frontier orbitals

All Homo/Lumo range:

Final results


Total energy b-p	-6785.325371872	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