OI_7a

Title:	OI_7a
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/99951
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_7a
C	-2.024086	-3.441772	-2.149110
C	-4.138955	-2.824427	3.509400
C	-6.120918	1.232200	1.649041
C	-3.678405	1.015249	-3.681795
N	-2.294091	-3.310515	-3.405443
N	-3.882528	-3.764364	2.661262
N	-6.758623	0.600010	2.579586
N	-4.759903	1.474830	-3.146249
C	5.299778	7.258435	1.888361
C	6.246434	8.033698	1.233743
H	6.302617	9.116475	1.244172
C	7.131584	7.152695	0.547939
H	7.975804	7.442110	-0.068044
C	6.710988	5.854634	0.796138
C	7.184166	4.532473	0.221783
C	6.015350	3.861394	-0.528720
C	5.886044	2.469674	-0.633480
H	6.623746	1.830067	-0.148837
C	4.814364	1.896289	-1.319152
H	4.699440	0.812694	-1.368818
C	3.812006	2.705627	-1.881131
C	3.994210	4.103938	-1.860602
H	3.278942	4.746968	-2.374662
C	5.076478	4.663021	-1.195381
H	5.202133	5.747581	-1.174560
C	8.295157	4.803746	-0.816338
H	8.638028	3.856587	-1.250318
H	9.149056	5.309098	-0.346883
H	7.907210	5.439205	-1.621546
C	7.736782	3.632827	1.305326
C	9.025172	3.167197	1.525148
H	9.897895	3.402423	0.926305
C	8.995138	2.332194	2.679511
H	9.837861	1.806834	3.115248
C	7.689215	2.305401	3.143743
C	7.043836	1.510059	4.262199
C	5.818009	0.781488	3.683236
C	5.943920	0.187668	2.416078
H	6.898050	0.266400	1.891969
C	4.886360	-0.481551	1.825799
H	5.022180	-0.959808	0.855805
C	3.643405	-0.571861	2.485969
C	3.533389	-0.035663	3.777120
H	2.578331	-0.118005	4.297403
C	4.603747	0.637948	4.363377
H	4.485332	1.072334	5.354430
C	8.035034	0.426207	4.744562
H	7.575927	-0.169784	5.542975
H	8.954093	0.885544	5.130289
H	8.299097	-0.237162	3.912921
C	6.695837	2.397345	5.436832
C	7.286521	2.490754	6.688049
H	8.132885	1.910468	7.037163
C	6.590007	3.489518	7.424139
H	6.789681	3.788914	8.446741
C	5.583927	3.992242	6.613047
C	4.410139	4.883048	6.968848
C	3.119668	4.036683	6.899594
C	3.193862	2.659620	7.177366
H	4.160516	2.232092	7.450603
C	2.077975	1.842508	7.093530
H	2.174173	0.778770	7.313634
C	0.827603	2.379554	6.723946
C	0.722010	3.775300	6.577134
H	-0.254088	4.198133	6.335407
C	1.857093	4.588793	6.646285
H	1.774366	5.661510	6.462765
C	4.548476	5.323064	8.445229
H	3.700139	5.959616	8.724342
H	5.480757	5.882228	8.595770
H	4.550204	4.442720	9.098958
C	4.364482	6.124315	6.101256
C	4.456240	7.458558	6.473576
H	4.549523	7.830348	7.487464
C	4.433639	8.247584	5.289507
H	4.478809	9.329567	5.237188
C	4.331846	7.384485	4.210625
C	4.113372	7.670738	2.735308
C	2.818037	6.956695	2.311533
C	1.747976	6.917333	3.221190
H	1.859666	7.412519	4.187648
C	0.572720	6.250452	2.919985
H	-0.249428	6.254283	3.636157
C	0.431631	5.581229	1.687007
C	1.459352	5.703320	0.740229
H	1.335148	5.217435	-0.226999
C	2.639054	6.373832	1.052079
H	3.442548	6.419385	0.318935
C	3.884008	9.188229	2.549488
H	3.015346	9.513089	3.134796
H	3.700446	9.407557	1.490873
H	4.762844	9.756582	2.881078
N	5.608310	5.939135	1.623076
N	6.942701	3.107455	2.303937
N	5.672779	3.324759	5.403436
N	4.295057	6.099797	4.719350
H	5.924464	3.220835	2.364484
H	5.031654	5.141648	1.915385
H	4.169411	5.267100	4.133741
H	5.052784	3.455671	4.598563
H	-2.722151	-3.978726	-1.480767
H	-5.175810	-2.496966	3.712604
H	-6.477700	1.204455	0.604606
H	-3.694322	0.122841	-4.335033
C	-8.098186	-6.831808	-1.369808
C	-8.226236	-8.023002	-2.069975
H	-8.428395	-8.996990	-1.639521
C	-8.066428	-7.734749	-3.454681
H	-8.094814	-8.452816	-4.266433
C	-7.844862	-6.372756	-3.582155
C	-7.410488	-5.561179	-4.788154
C	-6.006221	-4.989108	-4.508103
C	-5.537221	-3.813827	-5.112464
H	-6.185645	-3.277730	-5.806682
C	-4.271533	-3.307332	-4.809556
H	-3.920205	-2.375896	-5.255865
C	-3.462520	-3.943672	-3.851993
C	-3.888475	-5.182134	-3.331601
H	-3.226399	-5.745328	-2.672871
C	-5.136212	-5.690482	-3.660037
H	-5.460985	-6.646421	-3.245196
C	-7.287419	-6.500817	-6.007642
H	-6.956234	-5.930735	-6.884043
H	-8.253512	-6.970960	-6.234329
H	-6.550737	-7.286339	-5.802014
C	-8.390545	-4.457901	-5.121377
C	-9.194459	-4.269583	-6.235871
H	-9.280604	-4.944925	-7.079590
C	-9.882383	-3.031279	-6.074568
H	-10.582374	-2.588941	-6.774796
C	-9.486796	-2.485801	-4.863873
C	-9.795801	-1.149658	-4.215785
C	-8.459112	-0.458394	-3.883108
C	-7.444382	-0.477827	-4.855981
H	-7.625129	-1.012710	-5.790398
C	-6.235035	0.171479	-4.658302
H	-5.488085	0.171713	-5.453099
C	-5.979938	0.856089	-3.451269
C	-7.005971	0.907119	-2.493591
H	-6.823851	1.459194	-1.570537
C	-8.222016	0.255394	-2.703302
H	-8.996711	0.304154	-1.939029
C	-10.520854	-0.251096	-5.244306
H	-10.736343	0.727232	-4.797703
H	-11.465129	-0.710747	-5.562210
H	-9.888364	-0.105503	-6.127345
C	-10.702315	-1.322670	-3.015066
C	-12.036208	-0.978579	-2.851421
H	-12.662551	-0.488697	-3.588077
C	-12.440089	-1.399958	-1.552924
H	-13.421476	-1.267076	-1.111910
C	-11.349033	-1.998113	-0.942677
C	-11.159215	-2.458140	0.490037
C	-10.051251	-1.606718	1.141284
C	-9.833216	-0.295577	0.693931
H	-10.486479	0.112731	-0.079435
C	-8.794340	0.472235	1.199412
H	-8.638578	1.487671	0.833659
C	-7.936066	-0.051706	2.186271
C	-8.242354	-1.306281	2.741355
H	-7.613867	-1.690977	3.546159
C	-9.271596	-2.081389	2.205568
H	-9.458012	-3.083030	2.595131
C	-12.462351	-2.201322	1.277981
H	-12.333185	-2.513352	2.321332
H	-13.297038	-2.763539	0.839506
H	-12.707233	-1.132793	1.259195
C	-10.817128	-3.929456	0.577335
C	-11.515608	-4.991213	1.133176
H	-12.503909	-4.940008	1.576066
C	-10.701544	-6.156179	1.021022
H	-10.954159	-7.152705	1.366001
C	-9.520978	-5.784798	0.397460
C	-8.249167	-6.560267	0.112137
C	-7.069684	-5.783293	0.731143
C	-7.231812	-5.274776	2.032380
H	-8.193791	-5.410208	2.530501
C	-6.200354	-4.627019	2.693096
H	-6.344934	-4.290358	3.720272
C	-4.951170	-4.444658	2.062784
C	-4.776357	-4.976373	0.773991
H	-3.807220	-4.853724	0.288336
C	-5.822523	-5.624519	0.115198
H	-5.665050	-6.015307	-0.889519
C	-8.318183	-7.919778	0.846943
H	-8.427396	-7.760856	1.925778
H	-7.399517	-8.489801	0.663277
H	-9.175512	-8.505229	0.491679
N	-7.881287	-5.839047	-2.306283
N	-8.589998	-3.368649	-4.296696
N	-10.306591	-1.953854	-1.851048
N	-9.613416	-4.434225	0.128039
H	-8.101867	-3.196569	-3.414232
H	-7.668683	-4.866131	-2.068059
H	-8.861764	-3.883977	-0.295432
H	-9.342801	-2.239478	-1.658184
N	2.516296	-1.168550	1.911400
N	-0.296804	1.596034	6.411598
N	-0.673390	4.785547	1.367839
N	2.645818	2.107097	-2.386791
C	2.400219	-1.155342	0.624381
C	-0.102915	0.396453	5.969223
C	-1.315885	4.224427	2.334934
C	1.540717	2.747794	-2.190822
C	-0.864856	-2.881682	-1.483157
C	0.127375	-2.159857	-2.169815
H	0.030019	-2.033967	-3.246930
C	1.185867	-1.605605	-1.470555
H	1.939368	-1.008235	-1.988277
C	1.292050	-1.777021	-0.075195
C	0.310842	-2.519759	0.608500
H	0.410900	-2.654631	1.685244
C	-0.759334	-3.053821	-0.086207
H	-1.536713	-3.606854	0.446784
C	-2.355447	1.546214	-3.408510
C	-1.232950	0.811757	-3.841492
H	-1.389853	-0.092919	-4.432962
C	0.047535	1.196053	-3.479173
H	0.921540	0.627732	-3.795299
C	0.235253	2.329645	-2.668461
C	-0.885449	3.089918	-2.272852
H	-0.732271	3.966968	-1.639541
C	-2.163918	2.710100	-2.643251
H	-3.039888	3.276927	-2.329242
C	-4.885117	1.962351	1.848841
C	-4.227946	2.490147	0.716112
H	-4.647043	2.321838	-0.279773
C	-3.053983	3.208440	0.859646
H	-2.535377	3.626616	-0.000124
C	-2.506133	3.418327	2.138632
C	-3.141247	2.855754	3.265217
H	-2.702738	3.008121	4.254517
C	-4.320114	2.142125	3.125590
H	-4.838707	1.726468	3.988610
C	-3.109853	-2.076392	4.216120
C	-3.481360	-0.913050	4.925099
H	-4.535824	-0.630565	4.957866
C	-2.525737	-0.115093	5.538291
H	-2.803984	0.799625	6.061147
C	-1.164137	-0.468779	5.473735
C	-0.798849	-1.659218	4.803901
H	0.256610	-1.935748	4.754078
C	-1.750521	-2.446253	4.175702
H	-1.471180	-3.350377	3.635234
H	3.128755	-0.627022	-0.014665
H	0.916014	-0.011544	5.842744
H	-0.982439	4.323731	3.382680
H	1.531879	3.672520	-1.587777
C	3.020891	3.199832	2.572164
C	2.687394	2.579281	1.323117
C	1.546921	1.829068	1.180414
N	0.664376	1.672185	2.215716
C	0.891516	2.355523	3.377609
C	2.003144	3.121307	3.568486
O	4.140129	3.782890	2.810334
C	-0.289986	0.547005	2.285926
C	-1.294125	0.327856	1.202997
N	-1.065671	0.440981	-0.145697
N	-2.081097	-0.038348	-0.805242
N	-6.498561	-2.410234	-1.135156
C	-5.541340	-2.071387	-2.040377
C	-4.377506	-1.443221	-1.644178
C	-4.179563	-1.124612	-0.295899
C	-5.181412	-1.471735	0.615203
C	-6.322379	-2.117968	0.178848
O	-7.596585	-3.031052	-1.531744
N	-2.993907	-0.488775	0.120430
C	-2.528098	-0.260996	1.383442
H	0.326794	-0.363531	2.387263
H	-0.837422	0.667897	3.224990
H	3.374476	2.667048	0.486456
H	1.281447	1.315727	0.258642
H	0.140322	2.226877	4.151132
H	2.135449	3.644031	4.510632
H	-5.759256	-2.335169	-3.071233
H	-3.621157	-1.205167	-2.383426
H	-5.096946	-1.250383	1.673424
H	-7.126213	-2.427635	0.839874
H	-3.066360	-0.532900	2.279906

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	1.105576
C1	N5	1.291706
C1	C205	1.449486
C2	N6	1.291733
C2	H102	1.106161
C2	C235	1.455356
C3	C225	1.449222
C3	N7	1.293153
C3	H103	1.104042
C4	C215	1.451491
C4	N8	1.291380
C4	H104	1.106058
N5	C117	1.401971
N6	C180	1.401061
N7	C159	1.402071
N8	C138	1.401558
C9	C10	1.387701
C9	N93	1.380623
C9	C78	1.514883
C10	H11	1.084283
C10	C12	1.424776
C12	C14	1.386891
C12	H13	1.084390
C14	N93	1.380893
C14	C15	1.517199
C15	C26	1.544534
C15	C16	1.542639
C15	C30	1.512882
C16	C24	1.403040
C16	C17	1.401635
C17	H18	1.090037
C17	C19	1.395498
C19	C21	1.405550
C19	H20	1.090803
C21	N200	1.404964
C21	C22	1.410281
C22	C24	1.387947
C22	H23	1.090575
C24	H25	1.092013
C26	H28	1.097684
C26	H27	1.096817
C26	H29	1.096664
C30	N94	1.379784
C30	C31	1.387473
C31	H32	1.084246
C31	C33	1.425021
C33	H34	1.084459
C33	C35	1.386241
C35	N94	1.380525
C35	C36	1.516584
C36	C51	1.512661
C36	C47	1.545924
C36	C37	1.539047
C37	C38	1.405050
C37	C45	1.399153
C38	C40	1.383733
C38	H39	1.091445
C40	H41	1.089984
C40	C42	1.410290
C42	C43	1.402384
C42	N197	1.398765
C43	H44	1.090693
C43	C45	1.393957
C45	H46	1.088531
C47	H48	1.097018
C47	H49	1.097472
C47	H50	1.096091
C51	C52	1.386786
C51	N95	1.381253
C52	H53	1.083949
C52	C54	1.422845
C54	H55	1.084076
C54	C56	1.386651
C56	N95	1.384408
C56	C57	1.515886
C57	C68	1.546755
C57	C72	1.515105
C57	C58	1.544812
C58	C66	1.401102
C58	C59	1.406756
C59	C61	1.385606
C59	H60	1.091724
C61	C63	1.410121
C61	H62	1.090522
C63	N198	1.405616
C63	C64	1.407413
C64	H65	1.090866
C64	C66	1.398201
C66	H67	1.091441
C68	H70	1.097486
C68	H71	1.096526
C68	H69	1.096713
C72	N96	1.383866
C72	C73	1.388252
C73	C75	1.423058
C73	H74	1.083928
C75	H76	1.084189
C75	C77	1.385383
C77	N96	1.382237
C77	C78	1.518629
C78	C79	1.538615
C78	C89	1.545935
C79	C87	1.399281
C79	C80	1.405011
C80	C82	1.384443
C80	H81	1.091662
C82	H83	1.090341
C82	C84	1.409965
C84	C85	1.402678
C84	N199	1.398588
C85	H86	1.089515
C85	C87	1.392312
C87	H88	1.088659
C89	H91	1.096570
C89	H90	1.096673
C89	H92	1.097875
N93	H98	1.026626
N94	H97	1.026318
N95	H100	1.024379
N96	H99	1.025723
C105	C174	1.514163
C105	C106	1.387651
C105	N189	1.381885
C106	C108	1.423390
C106	H107	1.083887
C108	H109	1.084144
C108	C110	1.385773
C110	C111	1.517159
C110	N189	1.383481
C111	C122	1.544414
C111	C112	1.541966
C111	C126	1.512868
C112	C120	1.402875
C112	C113	1.402319
C113	C115	1.396516
C113	H114	1.090776
C115	C117	1.405830
C115	H116	1.090961
C117	C118	1.409267
C118	C120	1.386772
C118	H119	1.090622
C120	H121	1.091508
C122	H125	1.096370
C122	H123	1.096702
C122	H124	1.098070
C126	C127	1.387025
C126	N190	1.380706
C127	C129	1.425712
C127	H128	1.084145
C129	C131	1.385575
C129	H130	1.084421
C131	N190	1.380347
C131	C132	1.516832
C132	C147	1.514406
C132	C133	1.541187
C132	C143	1.546277
C133	C134	1.405894
C133	C141	1.399160
C134	C136	1.386793
C134	H135	1.091744
C136	C138	1.410920
C136	H137	1.090704
C138	C139	1.404455
C139	H140	1.090864
C139	C141	1.395525
C141	H142	1.089331
C143	H146	1.095901
C143	H144	1.096820
C143	H145	1.097268
C147	C148	1.387245
C147	N191	1.382001
C148	H149	1.083952
C148	C150	1.423648
C150	C152	1.385855
C150	H151	1.084100
C152	N191	1.383395
C152	C153	1.516682
C153	C168	1.513081
C153	C154	1.541631
C153	C164	1.544336
C154	C162	1.402097
C154	C155	1.402410
C155	C157	1.387196
C155	H156	1.091587
C157	C159	1.408914
C157	H158	1.090480
C159	C160	1.405663
C160	H161	1.091191
C160	C162	1.395420
C162	H163	1.090778
C164	H167	1.096391
C164	H166	1.097748
C164	H165	1.096644
C168	C169	1.387142
C168	N192	1.380428
C169	H170	1.084210
C169	C171	1.425632
C171	H172	1.084385
C171	C173	1.385817
C173	C174	1.516663
C173	N192	1.380283
C174	C185	1.546924
C174	C175	1.542088
C175	C183	1.400003
C175	C176	1.406447
C176	C178	1.385655
C176	H177	1.091728
C178	H179	1.090566
C178	C180	1.411031
C180	C181	1.405087
C181	H182	1.090931
C181	C183	1.395910
C183	H184	1.089481
C185	H187	1.096634
C185	H188	1.097259
C185	H186	1.095933
N189	H194	1.023971
N190	H193	1.023047
N191	H196	1.023557
N192	H195	1.023270
N197	C201	1.292311
N198	C202	1.293169
N199	C203	1.289545
N200	C204	1.292341
C201	H245	1.103751
C201	C210	1.450492
C202	H246	1.104842
C202	C240	1.456133
C203	H247	1.104002
C203	C230	1.450869
C204	C220	1.451628
C204	H248	1.104019
C205	C213	1.411466
C205	C206	1.406077
C206	C208	1.384401
C206	H207	1.088808
C208	C210	1.409854
C208	H209	1.092086
C210	C211	1.407788
C211	C213	1.383155
C211	H212	1.089761
C213	H214	1.092814
C215	C223	1.406035
C215	C216	1.409575
C216	H217	1.092197
C216	C218	1.385135
C218	C220	1.406244
C218	H219	1.089408
C220	C221	1.410849
C221	H222	1.092595
C221	C223	1.384175
C223	H224	1.089596
C225	C226	1.411920
C225	C233	1.407706
C226	H227	1.093507
C226	C228	1.383740
C228	C230	1.407124
C228	H229	1.087671
C230	C231	1.410337
C231	H232	1.092804
C231	C233	1.385095
C233	H234	1.089272
C235	C236	1.412102
C235	C243	1.409331
C236	H237	1.092138
C236	C238	1.387788
C238	H239	1.089729
C238	C240	1.408267
C240	C241	1.413952
C241	H242	1.092220
C241	C243	1.385546
C243	H244	1.089761
C249	O255	1.284281
C249	C254	1.426405
C249	C250	1.434023
C250	C251	1.372539
C250	H271	1.086180
C251	N252	1.369434
C251	H272	1.087961
N252	C256	1.477080
N252	C253	1.366945
C253	H273	1.085900
C253	C254	1.363296
C254	H274	1.085535
C256	H270	1.093683
C256	H269	1.104429
C256	C257	1.493003
C257	N258	1.372575
C257	C268	1.379129
N258	N259	1.302247
N259	N267	1.375855
N260	O266	1.322254
N260	C261	1.360336
N260	C265	1.357596
C261	H275	1.086155
C261	C262	1.380608
C262	C263	1.399482
C262	H276	1.084075
C263	N267	1.408332
C263	C264	1.397964
C264	H277	1.084419
C264	C265	1.381965
C265	H278	1.085817
N267	C268	1.365305
C268	H279	1.080419

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-3651.217709	3650.004917	-1.212792
y	671.922194	-673.035305	-1.113111
z	1576.989140	-1576.023626	0.965514
μ [Debye]			4.8507

Quadrupole moment

	NUC	ELEC	TOTAL
xx	147403.907340	-148175.294148	-771.386808
yy	61522.245443	-62256.289219	-734.043776
zz	49205.664217	-49909.835385	-704.171168
xy	61760.342191	-61797.801126	-37.458935
xz	35268.857443	-35298.637241	-29.779798
yz	25304.476380	-25319.704673	-15.228293


1/3 trace	-736.533917
Anisotropy	104.728867

Orbitals specifications


Serial	1
Label	a
Occupied orbitals	562
Secondary orbitals	5212
Number of basis functions	5774

Frontier orbitals

All Homo/Lumo range:

Final results


Total energy b-p	-6746.000390667	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