OI_Ternary_2c_4

Title:	OI_Ternary_2c_4_confo2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/99959
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_confo2
C	-1.782786	-4.672940	-1.296395
C	-4.410712	-2.767636	3.590229
C	-6.985138	2.460950	0.834985
C	-3.501565	0.893168	-3.292590
N	-2.162751	-4.745282	-2.526336
N	-4.456408	-3.472231	2.512047
N	-7.835119	1.900349	1.627603
N	-4.582947	0.801142	-2.596099
C	4.832156	7.410111	3.086532
C	5.553672	8.501025	2.623431
H	5.428753	9.530202	2.941021
C	6.492098	8.023450	1.662342
H	7.195599	8.626927	1.099641
C	6.330088	6.649404	1.555588
C	6.904874	5.664577	0.553627
C	5.752511	5.072970	-0.284570
C	5.870319	3.827197	-0.920063
H	6.805544	3.272137	-0.826443
C	4.802205	3.281103	-1.630059
H	4.881523	2.299700	-2.099458
C	3.563474	3.946469	-1.664034
C	3.477119	5.240705	-1.119297
H	2.551914	5.806858	-1.229436
C	4.563524	5.794134	-0.455255
H	4.492521	6.797759	-0.035064
C	7.838387	6.423771	-0.414150
H	8.237350	5.733715	-1.167772
H	8.676584	6.877424	0.131062
H	7.278341	7.214044	-0.927816
C	7.684260	4.543186	1.209707
C	9.004159	4.150028	1.043575
H	9.747045	4.655796	0.437030
C	9.204684	2.963539	1.806407
H	10.131232	2.407207	1.895250
C	8.002887	2.652470	2.424583
C	7.638298	1.511589	3.353275
C	6.407946	0.743038	2.834003
C	6.235063	0.527735	1.455604
H	6.919257	1.013839	0.758135
C	5.214224	-0.281899	0.972283
H	5.099459	-0.406865	-0.105145
C	4.305789	-0.894379	1.861411
C	4.449104	-0.636287	3.234354
H	3.731549	-1.088966	3.920138
C	5.492471	0.149410	3.711474
H	5.600676	0.309031	4.782195
C	8.799993	0.488656	3.355433
H	8.549719	-0.356766	4.007486
H	9.724289	0.955233	3.718570
H	8.970155	0.114494	2.338751
C	7.430890	2.001441	4.773195
C	8.191715	1.797978	5.914717
H	9.127171	1.252827	5.968761
C	7.524366	2.433740	7.001003
H	7.853865	2.449892	8.033754
C	6.366596	3.016290	6.506487
C	5.209020	3.666972	7.238066
C	3.932773	2.820669	7.045908
C	4.014909	1.437443	6.826918
H	4.999556	0.967152	6.813461
C	2.873375	0.669392	6.629979
H	2.962704	-0.405790	6.468678
C	1.600413	1.271358	6.662623
C	1.509547	2.637529	6.986981
H	0.517849	3.086167	7.051532
C	2.660596	3.401677	7.153480
H	2.584540	4.469863	7.362876
C	5.518822	3.675748	8.751658
H	4.676426	4.111043	9.302215
H	6.421435	4.266420	8.956029
H	5.675167	2.650637	9.108783
C	4.943634	5.087608	6.785550
C	4.902291	6.270755	7.509109
H	5.168379	6.388185	8.553714
C	4.437238	7.297915	6.636833
H	4.298756	8.342525	6.892259
C	4.201923	6.721598	5.397418
C	3.705053	7.322533	4.099015
C	2.501207	6.536800	3.538344
C	1.613809	5.860580	4.389751
H	1.849656	5.789733	5.451646
C	0.442092	5.283370	3.906837
H	-0.213306	4.738916	4.588030
C	0.115468	5.369746	2.539313
C	1.036677	5.984273	1.674243
H	0.794113	6.035860	0.612592
C	2.195607	6.572883	2.170780
H	2.876204	7.083790	1.491230
C	3.184451	8.751298	4.382396
H	2.361600	8.710819	5.106518
H	2.818240	9.205609	3.454062
H	3.984619	9.381070	4.792130
N	5.327023	6.297952	2.438536
N	7.093177	3.620937	2.051317
N	6.334755	2.751482	5.150165
N	4.520523	5.385029	5.505464
H	6.109949	3.629735	2.349260
H	4.937233	5.356268	2.551227
H	4.394831	4.710168	4.740387
H	5.577383	3.017357	4.512913
H	-2.455809	-4.942946	-0.460266
H	-5.309920	-2.583921	4.206151
H	-7.028728	2.312998	-0.259623
H	-3.456712	0.494558	-4.322768
C	-9.094054	-6.644054	-0.624742
C	-9.338223	-7.947228	-1.029311
H	-9.831657	-8.715391	-0.444123
C	-8.821912	-8.093629	-2.350642
H	-8.847613	-8.995735	-2.951878
C	-8.272092	-6.877490	-2.729691
C	-7.480998	-6.490781	-3.962711
C	-6.064761	-6.027109	-3.555762
C	-5.341944	-5.125891	-4.352316
H	-5.807872	-4.730918	-5.255806
C	-4.047569	-4.743702	-4.010538
H	-3.486060	-4.043287	-4.629591
C	-3.438646	-5.230723	-2.839367
C	-4.141342	-6.178612	-2.066870
H	-3.663336	-6.631996	-1.198035
C	-5.429616	-6.564312	-2.425124
H	-5.963737	-7.302951	-1.826086
C	-7.301970	-7.740284	-4.853334
H	-6.702388	-7.486863	-5.735950
H	-8.277357	-8.120400	-5.183436
H	-6.783776	-8.528470	-4.293998
C	-8.164707	-5.408316	-4.771617
C	-8.568544	-5.385279	-6.098424
H	-8.543259	-6.222871	-6.786513
C	-9.013088	-4.062672	-6.396222
H	-9.397665	-3.714048	-7.348350
C	-8.870568	-3.302826	-5.245590
C	-9.144279	-1.838453	-4.968372
C	-7.921256	-1.172455	-4.305737
C	-6.625042	-1.659370	-4.522070
H	-6.487094	-2.553404	-5.127717
C	-5.515711	-1.037421	-3.958154
H	-4.523807	-1.467869	-4.100991
C	-5.667488	0.114101	-3.162856
C	-6.966990	0.589751	-2.923819
H	-7.092509	1.473157	-2.297564
C	-8.068324	-0.031867	-3.502619
H	-9.066820	0.362496	-3.318762
C	-9.387928	-1.110362	-6.308933
H	-9.583646	-0.046616	-6.127191
H	-10.250600	-1.541402	-6.833301
H	-8.503614	-1.205992	-6.950532
C	-10.371846	-1.683087	-4.091808
C	-11.667052	-1.286092	-4.387256
H	-12.045742	-1.024638	-5.369161
C	-12.408309	-1.287530	-3.168731
H	-13.450214	-1.010309	-3.052380
C	-11.553567	-1.687429	-2.151447
C	-11.738164	-1.691536	-0.646689
C	-10.728265	-0.706583	-0.018471
C	-10.351101	0.450670	-0.718231
H	-10.789155	0.634529	-1.700929
C	-9.434899	1.349710	-0.187487
H	-9.169405	2.247463	-0.747273
C	-8.858405	1.116182	1.077433
C	-9.308549	0.011440	1.822248
H	-8.894519	-0.143435	2.819264
C	-10.216943	-0.892661	1.273364
H	-10.535428	-1.764902	1.846324
C	-13.149907	-1.160442	-0.313669
H	-13.287405	-1.120223	0.773634
H	-13.918986	-1.813422	-0.746432
H	-13.274556	-0.148433	-0.717390
C	-11.581410	-3.071505	-0.043845
C	-12.448461	-3.811188	0.746435
H	-13.461503	-3.531861	1.013182
C	-11.770496	-5.000343	1.144781
H	-12.175730	-5.792246	1.764691
C	-10.500672	-4.966926	0.590105
C	-9.344469	-5.939826	0.695238
C	-8.058179	-5.227419	1.154920
C	-8.100141	-4.035098	1.890797
H	-9.063952	-3.571011	2.096315
C	-6.934172	-3.424990	2.341791
H	-6.997876	-2.474650	2.872581
C	-5.677698	-4.002581	2.077944
C	-5.632980	-5.184266	1.318616
H	-4.657940	-5.618920	1.097843
C	-6.803060	-5.792893	0.884212
H	-6.752947	-6.718280	0.311321
C	-9.680703	-6.997176	1.771393
H	-9.845353	-6.505836	2.738040
H	-8.851236	-7.707735	1.870242
H	-10.587929	-7.551528	1.498432
N	-8.459681	-6.009169	-1.672335
N	-8.369245	-4.138991	-4.269961
N	-10.327797	-1.935679	-2.737015
N	-10.407597	-3.795490	-0.133879
H	-8.090171	-3.811452	-3.339744
H	-8.109942	-5.047327	-1.620845
H	-9.543648	-3.481530	-0.586458
H	-9.467870	-2.193225	-2.243589
N	3.224490	-1.705158	1.489922
N	0.406875	0.609772	6.359472
N	-1.079210	4.886509	1.979698
N	2.450487	3.288198	-2.199048
C	3.135673	-2.246713	0.322809
C	0.410664	-0.361652	5.512492
C	-2.156366	4.897278	2.687235
C	1.331935	3.414941	-1.567624
C	-0.473870	-4.167203	-0.905105
C	0.507899	-3.811626	-1.851293
H	0.292473	-3.969201	-2.908127
C	1.707189	-3.254147	-1.435482
H	2.455664	-2.956448	-2.172654
C	1.953709	-3.003511	-0.070044
C	1.001000	-3.422449	0.877528
H	1.223747	-3.281154	1.934610
C	-0.189811	-3.998255	0.464227
H	-0.928791	-4.324430	1.198049
C	-2.287175	1.544647	-2.827680
C	-1.180458	1.609057	-3.700902
H	-1.264877	1.168337	-4.696760
C	-0.003720	2.228215	-3.309837
H	0.862017	2.275552	-3.970039
C	0.093468	2.808688	-2.032053
C	-1.014951	2.762993	-1.163131
H	-0.933996	3.215265	-0.170287
C	-2.184759	2.127877	-1.551854
H	-3.039499	2.069453	-0.881321
C	-5.838486	3.221201	1.310248
C	-4.835874	3.581064	0.385894
H	-4.989710	3.364166	-0.673757
C	-3.646751	4.152893	0.816379
H	-2.861126	4.413395	0.109284
C	-3.432190	4.396504	2.184646
C	-4.471403	4.115407	3.097247
H	-4.315669	4.327483	4.156355
C	-5.650980	3.522725	2.673258
H	-6.437041	3.256876	3.379791
C	-3.173553	-2.190706	4.093065
C	-3.216538	-1.301492	5.186506
H	-4.181253	-1.064072	5.639901
C	-2.058490	-0.718670	5.674765
H	-2.083368	-0.004454	6.496770
C	-0.814431	-1.024200	5.090086
C	-0.767475	-1.943054	4.022696
H	0.200873	-2.193105	3.585463
C	-1.927490	-2.508839	3.521883
H	-1.905299	-3.209381	2.689434
H	3.919150	-2.133254	-0.446817
H	1.335328	-0.688209	4.999468
H	-2.167047	5.286228	3.720580
H	1.274325	3.953744	-0.604877
N	-2.411008	1.517371	3.260701
N	-2.412808	0.850312	2.228632
N	-6.894814	-2.550135	-1.082599
C	-7.050191	-1.460804	-0.291723
C	-5.951223	-0.839594	0.275839
C	-4.654751	-1.304451	0.032782
C	-4.536920	-2.414369	-0.815747
C	-5.650131	-3.025005	-1.356223
O	-7.960658	-3.158313	-1.586098
C	-3.704811	0.366917	1.697282
H	-8.077643	-1.149080	-0.130908
H	-6.143773	0.015436	0.919223
H	-3.559068	-2.825470	-1.059473
H	-5.620436	-3.895410	-2.004585
H	-4.248648	1.218796	1.262307
C	3.469075	2.978563	2.743591
C	3.431364	2.519902	1.394158
C	2.468531	1.640145	0.978391
N	1.479546	1.226021	1.817894
C	1.424184	1.718956	3.090334
C	2.375611	2.574474	3.569970
O	4.435522	3.699514	3.192015
H	4.210183	2.827672	0.702220
H	2.441158	1.216700	-0.023580
H	0.587860	1.377742	3.696389
H	2.308515	2.937386	4.592172
C	-3.421700	-0.693089	0.642418
C	0.154062	-0.338730	-1.100194
C	0.376250	-0.110260	0.065330
C	0.610437	0.070633	1.480214
H	-0.353117	0.210810	1.991787
H	1.111321	-0.829223	1.877800
H	-4.313373	-0.050616	2.515495
H	-2.797582	-0.254181	-0.153150
H	-2.820073	-1.498064	1.092376
H	-0.054360	-0.497432	-2.136967
N	-2.243950	2.141851	4.206267

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	1.456756
C1	N5	1.289326
C1	H101	1.106785
C2	N6	1.288805
C2	C235	1.454735
C2	H102	1.105299
C3	N7	1.290343
C3	C225	1.455564
C3	H103	1.105421
C4	C215	1.454410
C4	N8	1.289556
C4	H104	1.105518
N5	C117	1.400554
N6	C180	1.400452
N7	C159	1.401684
N8	C138	1.403378
C9	C10	1.387495
C9	C78	1.517614
C9	N93	1.379017
C10	H11	1.084284
C10	C12	1.425627
C12	H13	1.084311
C12	C14	1.387677
C14	N93	1.381758
C14	C15	1.517956
C15	C16	1.542891
C15	C26	1.544155
C15	C30	1.515059
C16	C17	1.403453
C16	C24	1.401036
C17	H18	1.091559
C17	C19	1.393980
C19	C21	1.406528
C19	H20	1.090769
C21	C22	1.406856
C21	N200	1.399393
C22	H23	1.090258
C22	C24	1.388348
C24	H25	1.090351
C26	H27	1.096948
C26	H29	1.096375
C26	H28	1.098012
C30	N94	1.381386
C30	C31	1.387193
C31	H32	1.084241
C31	C33	1.424738
C33	H34	1.084385
C33	C35	1.386803
C35	C36	1.515586
C35	N94	1.380156
C36	C51	1.516294
C36	C47	1.547880
C36	C37	1.540805
C37	C45	1.400158
C37	C38	1.405784
C38	C40	1.389684
C38	H39	1.091275
C40	C42	1.411004
C40	H41	1.090705
C42	N197	1.401632
C42	C43	1.404324
C43	C45	1.390532
C43	H44	1.090918
C45	H46	1.087948
C47	H49	1.097217
C47	H50	1.096629
C47	H48	1.096607
C51	C52	1.386840
C51	N95	1.380644
C52	H53	1.084060
C52	C54	1.424628
C54	H55	1.084160
C54	C56	1.387207
C56	C57	1.516106
C56	N95	1.382297
C57	C72	1.514399
C57	C68	1.544997
C57	C58	1.543360
C58	C66	1.402704
C58	C59	1.402860
C59	C61	1.389887
C59	H60	1.091277
C61	C63	1.408496
C61	H62	1.090878
C63	C64	1.407085
C63	N198	1.397901
C64	H65	1.090371
C64	C66	1.391602
C66	H67	1.091170
C68	H70	1.097894
C68	H69	1.096460
C68	H71	1.096738
C72	N96	1.380616
C72	C73	1.387475
C73	H74	1.084340
C73	C75	1.425551
C75	H76	1.084265
C75	C77	1.386962
C77	C78	1.514547
C77	N96	1.378259
C78	C89	1.546835
C78	C79	1.543041
C79	C80	1.403438
C79	C87	1.401758
C80	H81	1.090075
C80	C82	1.392588
C82	H83	1.090871
C82	C84	1.408639
C84	C85	1.405210
C84	N199	1.404970
C85	C87	1.391449
C85	H86	1.090230
C87	H88	1.089049
C89	H91	1.096500
C89	H92	1.097617
C89	H90	1.096848
N93	H98	1.025380
N94	H97	1.027416
N95	H100	1.024887
N96	H99	1.027901
C105	C106	1.386202
C105	C174	1.516903
C105	N189	1.379478
C106	H107	1.084434
C106	C108	1.426157
C108	H109	1.084408
C108	C110	1.387434
C110	N189	1.381004
C110	C111	1.515161
C111	C112	1.544774
C111	C122	1.544836
C111	C126	1.514436
C112	C120	1.403687
C112	C113	1.403267
C113	C115	1.392224
C113	H114	1.090589
C115	C117	1.406989
C115	H116	1.090459
C117	C118	1.410328
C118	H119	1.090377
C118	C120	1.391676
C120	H121	1.090743
C122	H125	1.096640
C122	H123	1.096691
C122	H124	1.097650
C126	C127	1.387094
C126	N190	1.380101
C127	H128	1.084282
C127	C129	1.426742
C129	C131	1.386229
C129	H130	1.084429
C131	N190	1.379256
C131	C132	1.515307
C132	C143	1.544858
C132	C147	1.516385
C132	C133	1.542214
C133	C134	1.401448
C133	C141	1.402700
C134	C136	1.391199
C134	H135	1.088640
C136	C138	1.407671
C136	H137	1.090670
C138	C139	1.404309
C139	H140	1.090117
C139	C141	1.390812
C141	H142	1.089183
C143	H146	1.096725
C143	H145	1.097707
C143	H144	1.096764
C147	C148	1.386526
C147	N191	1.378843
C148	H149	1.084390
C148	C150	1.426277
C150	C152	1.387577
C150	H151	1.084414
C152	C153	1.516043
C152	N191	1.380953
C153	C164	1.544662
C153	C154	1.544243
C153	C168	1.514037
C154	C162	1.401753
C154	C155	1.403977
C155	C157	1.389024
C155	H156	1.091509
C157	H158	1.090782
C157	C159	1.409576
C159	C160	1.406354
C160	H161	1.090618
C160	C162	1.394221
C162	H163	1.091110
C164	H167	1.096673
C164	H165	1.096700
C164	H166	1.097793
C168	N192	1.382062
C168	C169	1.386886
C169	C171	1.425625
C169	H170	1.084173
C171	C173	1.386086
C171	H172	1.084257
C173	N192	1.380246
C173	C174	1.514725
C174	C185	1.545688
C174	C175	1.540575
C175	C176	1.401751
C175	C183	1.402985
C176	C178	1.391083
C176	H177	1.089287
C178	H179	1.090387
C178	C180	1.407819
C180	C181	1.405332
C181	H182	1.090122
C181	C183	1.388604
C183	H184	1.089522
C185	H187	1.096667
C185	H188	1.097667
C185	H186	1.096782
N189	H194	1.024749
N190	H193	1.024924
N191	H196	1.024341
N192	H195	1.024600
N197	C201	1.289699
N198	C202	1.288819
N199	C203	1.288794
N200	C204	1.290704
C201	C210	1.457435
C201	H245	1.104098
C202	H246	1.106724
C202	C240	1.455422
C203	H247	1.104173
C203	C230	1.459827
C204	C220	1.455004
C204	H248	1.104767
C205	C213	1.408653
C205	C206	1.409106
C206	H207	1.090016
C206	C208	1.386354
C208	C210	1.409968
C208	H209	1.091908
C210	C211	1.407500
C211	H212	1.089496
C211	C213	1.385786
C213	H214	1.091319
C215	C223	1.406548
C215	C216	1.411200
C216	C218	1.386002
C216	H217	1.092288
C218	C220	1.406814
C218	H219	1.089774
C220	C221	1.409152
C221	H222	1.094003
C221	C223	1.386697
C223	H224	1.087938
C225	C226	1.410377
C225	C233	1.408499
C226	C228	1.387919
C226	H227	1.092506
C228	C230	1.406250
C228	H229	1.088601
C230	C231	1.411318
C231	H232	1.091301
C231	C233	1.386522
C233	H234	1.089842
C235	C236	1.410022
C235	C243	1.407170
C236	C238	1.385335
C236	H237	1.092067
C238	C240	1.408148
C238	H239	1.089228
C240	C241	1.409191
C241	H242	1.091511
C241	C243	1.384400
C243	H244	1.088221
N249	N285	1.145416
N249	N250	1.228877
N250	C258	1.478267
N251	O257	1.326430
N251	C256	1.360003
N251	C252	1.355089
C252	C253	1.384110
C252	H259	1.085676
C253	H260	1.087242
C253	C254	1.398573
C254	C275	1.505269
C254	C255	1.402071
C255	H261	1.088394
C255	C256	1.379938
C256	H262	1.085754
C258	H263	1.100300
C258	H281	1.101887
C258	C275	1.522006
C264	O270	1.286419
C264	C269	1.428935
C264	C265	1.425749
C265	C266	1.368898
C265	H271	1.086306
C266	H272	1.088117
C266	N267	1.361748
N267	C278	1.484689
N267	C268	1.365705
C268	C269	1.366447
C268	H273	1.087734
C269	H274	1.086786
C275	H282	1.102312
C275	H283	1.101091
C276	H284	1.069357
C276	C277	1.208310
C277	C278	1.445497
C278	H279	1.099906
C278	H280	1.103948

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-3792.582203	3791.907683	-0.674519
y	518.630388	-519.608450	-0.978061
z	1840.804818	-1841.158405	-0.353587
μ [Debye]			3.1507

Quadrupole moment

	NUC	ELEC	TOTAL
xx	160660.357766	-161458.072707	-797.714942
yy	65379.507034	-66128.234524	-748.727491
zz	48924.915574	-49650.410077	-725.494503
xy	61623.692187	-61679.585162	-55.892975
xz	38528.268930	-38570.627346	-42.358416
yz	26788.960211	-26810.104863	-21.144652


1/3 trace	-757.312312
Anisotropy	142.034277

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	-6824.566638649	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