OI_Ternary_2b_4

Title:	OI_Ternary_2b_4_confo1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/99956
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_Ternary_2b_4_confo1
C	-1.866173	-4.118826	-0.713742
C	-4.639873	-3.125035	3.342716
C	-6.010180	2.298108	1.021231
C	-4.075194	1.454858	-4.041990
N	-2.245383	-4.149053	-1.941673
N	-4.703514	-4.389219	3.093249
N	-6.280316	1.081171	1.354584
N	-5.271655	1.487653	-3.564694
C	5.285810	7.723085	3.065936
C	6.134628	8.623167	2.437609
H	6.277445	9.662346	2.712979
C	6.773703	7.940080	1.361330
H	7.495322	8.362259	0.670759
C	6.301542	6.635905	1.352461
C	6.563026	5.481021	0.404698
C	5.223441	4.869196	-0.051278
C	5.087403	3.502141	-0.328668
H	5.927617	2.835849	-0.139837
C	3.908840	2.992703	-0.863646
H	3.806049	1.931212	-1.090154
C	2.812346	3.836082	-1.111948
C	2.939015	5.208817	-0.824104
H	2.114783	5.884827	-1.055228
C	4.128679	5.709042	-0.309143
H	4.229204	6.777484	-0.115177
C	7.252676	6.028608	-0.866937
H	7.431489	5.211568	-1.576466
H	8.214045	6.494956	-0.614946
H	6.612068	6.779423	-1.344809
C	7.470142	4.442781	1.033991
C	8.772650	4.079301	0.727514
H	9.392030	4.516876	-0.047365
C	9.153098	3.036055	1.620155
H	10.111490	2.529717	1.640912
C	8.077576	2.778440	2.457395
C	7.892682	1.691285	3.496754
C	6.823672	0.674314	3.036809
C	6.469502	0.538466	1.687981
H	6.969061	1.163059	0.946614
C	5.456874	-0.332129	1.292361
H	5.136328	-0.343341	0.249985
C	4.769748	-1.109932	2.243881
C	5.171410	-1.022767	3.590809
H	4.639715	-1.624756	4.328631
C	6.184012	-0.151605	3.975537
H	6.458187	-0.063166	5.028023
C	9.218012	0.909489	3.635950
H	9.100264	0.099432	4.365931
H	10.025807	1.574748	3.967400
H	9.493713	0.467562	2.670990
C	7.502075	2.239130	4.856279
C	8.119323	2.103682	6.091954
H	9.085146	1.645204	6.273367
C	7.251392	2.657164	7.078149
H	7.439542	2.705846	8.145011
C	6.118523	3.121256	6.426952
C	4.841814	3.743862	6.962287
C	3.624916	2.999675	6.379119
C	3.678249	1.600768	6.237733
H	4.606080	1.083002	6.484417
C	2.588188	0.876474	5.783446
H	2.683893	-0.204370	5.683620
C	1.386738	1.530495	5.434498
C	1.335994	2.927214	5.570986
H	0.407785	3.434604	5.305200
C	2.431217	3.647714	6.042883
H	2.362110	4.729131	6.143493
C	4.791661	3.536681	8.494149
H	3.866138	3.964446	8.898276
H	5.647123	4.026736	8.976262
H	4.821568	2.466257	8.729148
C	4.793024	5.230262	6.675018
C	4.896592	6.321023	7.526120
H	5.047768	6.281784	8.599016
C	4.782249	7.500600	6.734418
H	4.813349	8.522003	7.097404
C	4.612439	7.109840	5.414220
C	4.276651	7.920506	4.178398
C	2.870856	7.524714	3.677377
C	1.909679	7.026151	4.568937
H	2.161012	6.959351	5.628810
C	0.662222	6.607285	4.121431
H	-0.070816	6.219709	4.830238
C	0.333481	6.693114	2.754231
C	1.246212	7.307305	1.879035
H	0.970949	7.412067	0.829532
C	2.504490	7.692568	2.333692
H	3.230565	8.113513	1.637701
C	4.229192	9.416750	4.556203
H	3.474275	9.583148	5.334074
H	3.962840	10.016025	3.677084
H	5.205301	9.750350	4.932011
N	5.410279	6.522261	2.397615
N	7.068646	3.649327	2.090044
N	6.291297	2.864268	5.082335
N	4.633487	5.729486	5.399416
H	6.120526	3.666356	2.480035
H	4.873876	5.669510	2.596309
H	4.460574	5.143184	4.575935
H	5.594690	3.107993	4.367563
H	-2.550575	-4.366205	0.119415
H	-5.505563	-2.458506	3.175423
H	-6.706454	2.914262	0.425368
H	-3.836944	0.930590	-4.985139
C	-9.162806	-6.861914	-0.753289
C	-9.334448	-8.107345	-1.340088
H	-9.865968	-8.947456	-0.906796
C	-8.677428	-8.087523	-2.606387
H	-8.624447	-8.907273	-3.314575
C	-8.115672	-6.830123	-2.768951
C	-7.253777	-6.245256	-3.872222
C	-5.996767	-5.587863	-3.263197
C	-5.391490	-4.462359	-3.840192
H	-5.874305	-3.977065	-4.687017
C	-4.167317	-3.985265	-3.379050
H	-3.683068	-3.129486	-3.850145
C	-3.514279	-4.609194	-2.301462
C	-4.130381	-5.724403	-1.699753
H	-3.617561	-6.248739	-0.892555
C	-5.345874	-6.201702	-2.181451
H	-5.794523	-7.089139	-1.733539
C	-6.752641	-7.397965	-4.772992
H	-6.109507	-6.999181	-5.567105
H	-7.597972	-7.924939	-5.233801
H	-6.175128	-8.113739	-4.176088
C	-8.044450	-5.275594	-4.729119
C	-8.475437	-5.372242	-6.043636
H	-8.313368	-6.213097	-6.708383
C	-9.180439	-4.174162	-6.358871
H	-9.642142	-3.935660	-7.310371
C	-9.169717	-3.364581	-5.232613
C	-9.656612	-1.941430	-5.045311
C	-8.468064	-0.991824	-4.773623
C	-7.153767	-1.336365	-5.115345
H	-6.969967	-2.293007	-5.604475
C	-6.082605	-0.507468	-4.789258
H	-5.065054	-0.849621	-4.980051
C	-6.298925	0.713425	-4.121158
C	-7.625598	1.091793	-3.840807
H	-7.795004	2.038887	-3.327557
C	-8.687263	0.255211	-4.165576
H	-9.707495	0.541950	-3.905414
C	-10.323462	-1.468776	-6.355946
H	-10.657965	-0.429514	-6.253513
H	-11.189573	-2.098907	-6.596657
H	-9.604027	-1.523058	-7.181674
C	-10.652215	-1.798684	-3.908509
C	-11.950612	-1.309125	-3.896887
H	-12.540947	-1.051112	-4.769127
C	-12.359591	-1.183070	-2.535802
H	-13.322193	-0.827643	-2.184966
C	-11.302449	-1.596546	-1.739639
C	-11.133142	-1.639778	-0.231983
C	-9.813537	-0.946341	0.165549
C	-9.404016	0.211068	-0.519970
H	-9.989798	0.550938	-1.375015
C	-8.262205	0.908405	-0.151102
H	-7.957571	1.773145	-0.741269
C	-7.468670	0.467718	0.928280
C	-7.863714	-0.701829	1.598157
H	-7.242656	-1.058607	2.421105
C	-9.022546	-1.385045	1.234585
H	-9.310118	-2.283010	1.779129
C	-12.272030	-0.823500	0.421195
H	-12.161280	-0.833893	1.512295
H	-13.249169	-1.250160	0.161387
H	-12.238468	0.214771	0.070185
C	-11.205954	-3.065841	0.273866
C	-12.194846	-3.725354	0.988897
H	-13.131421	-3.296618	1.327477
C	-11.764461	-5.070103	1.185560
H	-12.305024	-5.844876	1.717719
C	-10.521608	-5.210056	0.585757
C	-9.525916	-6.353208	0.627133
C	-8.251053	-5.881561	1.358868
C	-8.323384	-4.876912	2.335925
H	-9.300933	-4.465705	2.594132
C	-7.180180	-4.396388	2.961830
H	-7.264821	-3.618120	3.721403
C	-5.914156	-4.918513	2.628466
C	-5.851565	-6.006561	1.739774
H	-4.875579	-6.438720	1.518427
C	-7.002063	-6.465290	1.102006
H	-6.936402	-7.275396	0.374977
C	-10.129118	-7.513973	1.447983
H	-10.360236	-7.173472	2.464482
H	-9.410997	-8.340219	1.510134
H	-11.051579	-7.878977	0.977980
N	-8.430614	-6.101559	-1.642342
N	-8.483179	-4.056526	-4.252756
N	-10.283853	-1.973737	-2.588960
N	-10.207465	-3.985838	0.029144
H	-8.233288	-3.694828	-3.327369
H	-8.096682	-5.147235	-1.479399
H	-9.317947	-3.749761	-0.420742
H	-9.373725	-2.309851	-2.260861
N	3.599538	-1.825977	1.961033
N	0.222951	0.901014	4.969919
N	-0.838938	6.148700	2.212161
N	1.676011	3.272920	-1.691371
C	3.354056	-2.299418	0.788323
C	0.157956	-0.382623	4.844696
C	-1.274749	5.043983	2.715500
C	0.493570	3.689159	-1.403489
C	-0.514511	-3.716198	-0.335935
C	0.517956	-3.620960	-1.286329
H	0.297023	-3.878477	-2.322090
C	1.783105	-3.201958	-0.898769
H	2.584705	-3.128735	-1.637006
C	2.047827	-2.839921	0.436213
C	1.012617	-2.942739	1.385926
H	1.222619	-2.660865	2.418028
C	-0.242131	-3.386171	1.005112
H	-1.045007	-3.451364	1.740864
C	-2.943076	2.063321	-3.359903
C	-1.654493	1.886634	-3.902341
H	-1.543384	1.320809	-4.828855
C	-0.539050	2.403562	-3.265968
H	0.462288	2.266751	-3.672458
C	-0.679252	3.135725	-2.072839
C	-1.966667	3.322210	-1.531104
H	-2.084074	3.894790	-0.608846
C	-3.082805	2.782688	-2.155655
H	-4.080149	2.920446	-1.737438
C	-4.783504	2.971364	1.426748
C	-4.534439	4.285684	0.977416
H	-5.257072	4.765225	0.313592
C	-3.397549	4.974404	1.375820
H	-3.202798	5.991769	1.035975
C	-2.476214	4.367658	2.250383
C	-2.718705	3.051182	2.694893
H	-2.000520	2.586799	3.376126
C	-3.848875	2.362126	2.286271
H	-4.052034	1.352286	2.636293
C	-3.419848	-2.458131	3.764951
C	-3.422675	-1.052516	3.886112
H	-4.357616	-0.513495	3.712125
C	-2.268994	-0.366085	4.227327
H	-2.267273	0.715479	4.350220
C	-1.067858	-1.065494	4.458418
C	-1.073384	-2.473359	4.359894
H	-0.150414	-3.021479	4.560771
C	-2.227610	-3.162373	4.020437
H	-2.237826	-4.249467	3.941634
H	4.107807	-2.283150	-0.020178
H	1.013968	-1.047871	5.051547
H	-0.715708	4.517259	3.509766
H	0.306283	4.458873	-0.630778
N	-1.944960	-0.970792	-1.487497
N	-2.147219	-0.958650	-0.270637
N	-6.836183	-2.634796	-1.178017
C	-5.977339	-3.205174	-0.291274
C	-4.866016	-2.508714	0.137784
C	-4.619129	-1.208787	-0.319050
C	-5.502169	-0.674099	-1.254301
C	-6.601465	-1.397517	-1.677111
O	-7.920449	-3.292130	-1.555923
C	-3.447127	-0.408043	0.177561
H	-6.240443	-4.208000	0.032502
H	-4.199008	-2.990906	0.847768
H	-5.361351	0.330437	-1.654329
H	-7.343716	-1.029317	-2.377711
N	-1.608648	-1.055023	-2.576024
H	-3.399944	-0.440699	1.271492
C	3.400956	3.265001	2.762744
C	3.416422	1.838180	2.787727
C	2.355703	1.112358	2.327092
N	1.241900	1.726983	1.838832
C	1.177060	3.087225	1.806081
C	2.207942	3.866854	2.257876
O	4.405585	3.955400	3.172028
H	4.281796	1.322160	3.191517
H	2.345766	0.022004	2.322640
H	0.262835	3.503402	1.392691
H	2.126689	4.949638	2.213755
H	-3.544183	0.644196	-0.130694
C	0.603464	0.413222	-0.082057
C	1.030600	0.076350	-1.160613
C	0.180708	0.899983	1.221473
H	1.379391	-0.217574	-2.126943
H	-0.725002	1.518357	1.141169
H	-0.052137	0.068144	1.902650

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	1.460082
C1	H101	1.106234
C1	N5	1.285507
C2	H102	1.105291
C2	C235	1.453101
C2	N6	1.290133
C3	C225	1.456864
C3	N7	1.290361
C3	H103	1.104308
C4	C215	1.455047
C4	H104	1.105057
C4	N8	1.288568
N5	C117	1.396880
N6	C180	1.400654
N7	C159	1.403654
N8	C138	1.401558
C9	C78	1.514909
C9	C10	1.387600
C9	N93	1.379900
C10	C12	1.425974
C10	H11	1.084490
C12	C14	1.387042
C12	H13	1.084370
C14	N93	1.378264
C14	C15	1.516702
C15	C26	1.546778
C15	C16	1.541665
C15	C30	1.515524
C16	C17	1.401531
C16	C24	1.403689
C17	H18	1.088835
C17	C19	1.390950
C19	H20	1.090245
C19	C21	1.405433
C21	C22	1.408296
C21	N200	1.394325
C22	C24	1.389500
C22	H23	1.090765
C24	H25	1.090549
C26	H29	1.096569
C26	H28	1.097821
C26	H27	1.096795
C30	C31	1.386569
C30	N94	1.380586
C31	H32	1.084223
C31	C33	1.424749
C33	H34	1.084124
C33	C35	1.387114
C35	C36	1.515374
C35	N94	1.382509
C36	C51	1.516909
C36	C47	1.545019
C36	C37	1.545497
C37	C45	1.404463
C37	C38	1.401153
C38	C40	1.392790
C38	H39	1.090551
C40	C42	1.408016
C40	H41	1.090608
C42	N197	1.400755
C42	C43	1.408241
C43	C45	1.390072
C43	H44	1.090629
C45	H46	1.091201
C47	H49	1.097707
C47	H50	1.096566
C47	H48	1.096781
C51	N95	1.381261
C51	C52	1.387888
C52	H53	1.084402
C52	C54	1.425562
C54	H55	1.084420
C54	C56	1.386661
C56	C57	1.517962
C56	N95	1.379815
C57	C72	1.514691
C57	C68	1.546622
C57	C58	1.541019
C58	C59	1.407046
C58	C66	1.399259
C59	C61	1.385357
C59	H60	1.090781
C61	C63	1.411733
C61	H62	1.089655
C63	C64	1.404289
C63	N198	1.402313
C64	H65	1.090715
C64	C66	1.393312
C66	H67	1.088284
C68	H70	1.097454
C68	H69	1.096765
C68	H71	1.096323
C72	N96	1.379071
C72	C73	1.387393
C73	H74	1.084205
C73	C75	1.425225
C75	C77	1.387246
C75	H76	1.084431
C77	N96	1.380594
C77	C78	1.515648
C78	C89	1.543935
C78	C79	1.543999
C79	C80	1.402607
C79	C87	1.402814
C80	C82	1.389913
C80	H81	1.091312
C82	C84	1.408784
C82	H83	1.090856
C84	C85	1.405801
C84	N199	1.401710
C85	C87	1.392266
C85	H86	1.090046
C87	H88	1.090314
C89	H90	1.096663
C89	H91	1.096779
C89	H92	1.097866
N93	H98	1.026836
N94	H97	1.025337
N95	H100	1.027406
N96	H99	1.025558
C105	C174	1.515320
C105	C106	1.387405
C105	N189	1.380094
C106	C108	1.426738
C106	H107	1.084455
C108	H109	1.084585
C108	C110	1.386742
C110	N189	1.378129
C110	C111	1.517281
C111	C112	1.543746
C111	C122	1.546370
C111	C126	1.516470
C112	C113	1.402156
C112	C120	1.403792
C113	C115	1.392434
C113	H114	1.088914
C115	C117	1.406038
C115	H116	1.090314
C117	C118	1.409017
C118	C120	1.391858
C118	H119	1.090633
C120	H121	1.090623
C122	H124	1.097557
C122	H125	1.096426
C122	H123	1.096935
C126	N190	1.380410
C126	C127	1.386739
C127	H128	1.084063
C127	C129	1.425411
C129	C131	1.387080
C129	H130	1.084161
C131	N190	1.382116
C131	C132	1.515754
C132	C147	1.517867
C132	C143	1.544621
C132	C133	1.545384
C133	C141	1.404588
C133	C134	1.401021
C134	C136	1.393122
C134	H135	1.090044
C136	C138	1.408451
C136	H137	1.090357
C138	C139	1.407771
C139	H140	1.090464
C139	C141	1.390135
C141	H142	1.091226
C143	H145	1.097795
C143	H146	1.096522
C143	H144	1.096563
C147	N191	1.381138
C147	C148	1.387674
C148	C150	1.426781
C148	H149	1.084375
C150	H151	1.084444
C150	C152	1.386501
C152	N191	1.378825
C152	C153	1.517748
C153	C154	1.542804
C153	C164	1.545968
C153	C168	1.514873
C154	C155	1.406144
C154	C162	1.400345
C155	C157	1.387830
C155	H156	1.090759
C157	C159	1.410308
C157	H158	1.090355
C159	C160	1.404505
C160	C162	1.393506
C160	H161	1.090984
C162	H163	1.088838
C164	H166	1.097425
C164	H165	1.096756
C164	H167	1.096513
C168	N192	1.379588
C168	C169	1.387131
C169	C171	1.425574
C169	H170	1.084261
C171	C173	1.387095
C171	H172	1.084286
C173	C174	1.516546
C173	N192	1.381019
C174	C185	1.544352
C174	C175	1.543749
C175	C176	1.403279
C175	C183	1.402389
C176	C178	1.389091
C176	H177	1.091496
C178	C180	1.409455
C178	H179	1.090788
C180	C181	1.406250
C181	H182	1.090093
C181	C183	1.393135
C183	H184	1.090484
C185	H186	1.096643
C185	H187	1.096469
C185	H188	1.097754
N189	H194	1.024107
N190	H193	1.024506
N191	H196	1.024185
N192	H195	1.024389
N197	C201	1.288276
N198	C202	1.291367
N199	C203	1.289838
N200	C204	1.286195
C201	C210	1.456832
C201	H245	1.105477
C202	H246	1.103674
C202	C240	1.455384
C203	H247	1.104909
C203	C230	1.455083
C204	H248	1.106624
C204	C220	1.459394
C205	C213	1.407663
C205	C206	1.406522
C206	H207	1.089921
C206	C208	1.387937
C208	C210	1.408306
C208	H209	1.092207
C210	C211	1.408611
C211	C213	1.384212
C211	H212	1.090316
C213	H214	1.090959
C215	C223	1.409690
C215	C216	1.409220
C216	C218	1.384341
C216	H217	1.091298
C218	H219	1.089325
C218	C220	1.406867
C220	C221	1.409145
C221	H222	1.091875
C221	C223	1.388133
C223	H224	1.090219
C225	C226	1.411159
C225	C233	1.408361
C226	C228	1.387653
C226	H227	1.092163
C228	C230	1.407785
C228	H229	1.090163
C230	C231	1.410496
C231	H232	1.093398
C231	C233	1.385301
C233	H234	1.087918
C235	C243	1.408070
C235	C236	1.410830
C236	H237	1.093128
C236	C238	1.385134
C238	H239	1.088525
C238	C240	1.409008
C240	C241	1.411319
C241	H242	1.092090
C241	C243	1.386437
C243	H244	1.089994
N249	N250	1.233614
N249	N263	1.142407
N250	C258	1.481152
N251	O257	1.323078
N251	C252	1.359873
N251	C256	1.354639
C252	H259	1.086147
C252	C253	1.379923
C253	H260	1.086962
C253	C254	1.399807
C254	C258	1.503796
C254	C255	1.392963
C255	C256	1.382228
C255	H261	1.090387
C256	H262	1.085057
C258	H264	1.095435
C258	H276	1.100749
C265	O271	1.285863
C265	C270	1.428426
C265	C266	1.427123
C266	C267	1.365331
C266	H272	1.085447
C267	H273	1.090409
C267	N268	1.362614
N268	C269	1.362181
N268	C279	1.480266
C269	H274	1.086233
C269	C270	1.369181
C270	H275	1.086725
C277	C278	1.207978
C277	C279	1.454252
C278	H280	1.068569
C279	H281	1.099611
C279	H282	1.100079

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-3670.304766	3669.366513	-0.938253
y	627.392936	-627.627925	-0.234989
z	1604.806137	-1604.949169	-0.143032
μ [Debye]			2.4852

Quadrupole moment

	NUC	ELEC	TOTAL
xx	156676.477090	-157462.179008	-785.701918
yy	70186.778646	-70928.487926	-741.709280
zz	45892.582433	-46613.776772	-721.194339
xy	64469.323411	-64530.321283	-60.997871
xz	40822.583132	-40856.603027	-34.019895
yz	25257.067321	-25282.110691	-25.043371


1/3 trace	-749.535179
Anisotropy	140.621881

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	-6785.232161212	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