OI_ternary_2a

Title:	OI_ternary_2a_4
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/99941
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_2a_4
C	-1.900063	-4.480982	-1.748413
C	-4.426198	-2.322454	3.051809
C	-6.518867	1.864553	1.459041
C	-3.420476	0.709632	-3.438327
N	-2.278238	-4.484148	-2.987774
N	-4.337593	-3.398191	2.337793
N	-7.269238	1.157524	2.244280
N	-4.520395	0.689359	-2.756270
C	5.136390	7.665982	2.657441
C	5.883128	8.652564	2.009707
H	5.793251	9.733773	2.162357
C	6.790353	7.997010	1.120732
H	7.509704	8.485294	0.454123
C	6.584187	6.620678	1.239241
C	7.117081	5.474180	0.390008
C	5.950672	4.850296	-0.416685
C	6.040060	3.544237	-0.946939
H	6.967236	2.967625	-0.794078
C	4.957773	2.963384	-1.621681
H	5.016534	1.933839	-2.009310
C	3.725111	3.653769	-1.726437
C	3.671002	5.001127	-1.292359
H	2.755776	5.590958	-1.460067
C	4.774964	5.586741	-0.666268
H	4.730911	6.640218	-0.347135
C	8.135682	6.038890	-0.629001
H	8.519600	5.224729	-1.277359
H	8.991698	6.514285	-0.105301
H	7.647032	6.795738	-1.276208
C	7.791942	4.385973	1.212147
C	9.091554	3.879033	1.144001
H	9.899890	4.264319	0.512622
C	9.173317	2.764716	2.036259
H	10.056677	2.143063	2.220543
C	7.921287	2.611393	2.634238
C	7.408152	1.564960	3.614102
C	6.162901	0.868562	3.013022
C	6.204037	0.446510	1.661402
H	7.081871	0.715173	1.050560
C	5.176945	-0.311365	1.098591
H	5.272845	-0.645031	0.053224
C	4.030491	-0.657060	1.864758
C	3.982810	-0.218697	3.208325
H	3.095688	-0.482918	3.806133
C	5.026706	0.527791	3.771436
H	4.959528	0.846957	4.820588
C	8.485746	0.459535	3.767344
H	8.123122	-0.329795	4.457290
H	9.424338	0.887167	4.175663
H	8.709565	-0.002989	2.784374
C	7.149115	2.159399	4.990590
C	7.810993	1.941924	6.202000
H	8.669787	1.280218	6.358621
C	7.170231	2.741500	7.198184
H	7.435340	2.789949	8.260184
C	6.128456	3.435409	6.580036
C	4.997028	4.257138	7.183618
C	3.663370	3.512791	6.930192
C	3.649783	2.103905	6.836580
H	4.592621	1.552945	6.987990
C	2.475077	1.405478	6.551318
H	2.497621	0.305865	6.490549
C	1.255832	2.102284	6.352008
C	1.244061	3.500858	6.571408
H	0.286087	4.035129	6.467419
C	2.432853	4.195014	6.834646
H	2.416885	5.290058	6.948518
C	5.196527	4.343557	8.715788
H	4.368639	4.922661	9.174023
H	6.158877	4.842897	8.956409
H	5.201259	3.327623	9.161189
C	4.928600	5.664131	6.614576
C	5.088612	6.909922	7.226994
H	5.369124	7.082771	8.272234
C	4.814932	7.914972	6.245912
H	4.847638	8.999913	6.398663
C	4.494509	7.261341	5.054620
C	4.036123	7.789000	3.701969
C	2.745169	7.037447	3.297994
C	1.742676	6.826371	4.273768
H	1.925376	7.172882	5.304206
C	0.532360	6.207719	3.957584
H	-0.237316	6.100229	4.737738
C	0.276646	5.754930	2.635503
C	1.269018	5.988045	1.655831
H	1.064790	5.657484	0.625044
C	2.479413	6.612681	1.982529
H	3.233958	6.774544	1.201796
C	3.663797	9.286003	3.846162
H	2.861055	9.412438	4.601213
H	3.306355	9.684999	2.874632
H	4.545551	9.877399	4.170626
N	5.587007	6.445951	2.184597
N	7.101380	3.601241	2.120979
N	6.142642	3.075070	5.243136
N	4.574998	5.904051	5.300387
H	6.116737	3.742034	2.414711
H	5.170031	5.540390	2.459224
H	4.359834	5.178877	4.589729
H	5.464605	3.400897	4.534106
H	-2.541204	-4.907222	-0.937943
H	-5.409423	-1.864981	3.322451
H	-6.702996	1.909204	0.357805
H	-3.346663	0.261564	-4.458962
C	-8.775391	-6.954241	-0.895414
C	-8.958799	-8.245939	-1.392125
H	-9.306707	-9.113452	-0.820320
C	-8.615729	-8.229255	-2.780584
H	-8.638681	-9.085598	-3.464074
C	-8.229003	-6.927727	-3.108128
C	-7.581967	-6.376745	-4.370928
C	-6.137640	-5.921764	-4.038556
C	-5.481863	-4.924310	-4.792026
H	-6.014058	-4.459119	-5.636957
C	-4.180405	-4.513562	-4.467964
H	-3.674578	-3.721913	-5.042818
C	-3.503498	-5.058611	-3.348458
C	-4.126919	-6.124448	-2.648523
H	-3.591810	-6.634008	-1.831808
C	-5.413959	-6.545470	-2.997732
H	-5.884994	-7.380428	-2.453596
C	-7.470121	-7.511836	-5.416835
H	-6.976565	-7.135397	-6.336080
H	-8.477014	-7.896276	-5.683133
H	-6.863614	-8.347351	-5.010848
C	-8.370824	-5.225238	-4.975291
C	-8.943339	-5.078567	-6.241013
H	-8.975703	-5.842819	-7.025762
C	-9.475819	-3.753016	-6.328777
H	-9.990561	-3.314599	-7.191207
C	-9.219114	-3.115496	-5.114629
C	-9.467084	-1.685292	-4.654200
C	-8.144835	-1.084935	-4.121179
C	-6.917951	-1.432609	-4.731920
H	-6.920953	-2.173331	-5.546963
C	-5.709924	-0.869205	-4.316694
H	-4.775968	-1.198774	-4.797529
C	-5.677564	0.075987	-3.258310
C	-6.902768	0.409182	-2.637645
H	-6.876893	1.127651	-1.803443
C	-8.112876	-0.144121	-3.073713
H	-9.050676	0.148021	-2.581203
C	-9.888706	-0.832048	-5.876151
H	-10.055390	0.220334	-5.566545
H	-10.827291	-1.223699	-6.320497
H	-9.095722	-0.855241	-6.652233
C	-10.569294	-1.615976	-3.607479
C	-11.873399	-1.122793	-3.681881
H	-12.354777	-0.703271	-4.572521
C	-12.465632	-1.266503	-2.387527
H	-13.479830	-0.965450	-2.101611
C	-11.513230	-1.844915	-1.545191
C	-11.523374	-2.061820	-0.037796
C	-10.426004	-1.176329	0.605217
C	-10.077100	0.057570	0.012448
H	-10.616036	0.379884	-0.893850
C	-9.072763	0.866790	0.548967
H	-8.837144	1.827691	0.064503
C	-8.370565	0.468856	1.716780
C	-8.794057	-0.712941	2.372612
H	-8.283657	-1.001172	3.305330
C	-9.791977	-1.527575	1.816060
H	-10.079543	-2.465658	2.316919
C	-12.881262	-1.584176	0.531509
H	-12.897569	-1.712008	1.633499
H	-13.715717	-2.168825	0.090449
H	-13.037379	-0.510377	0.301281
C	-11.318491	-3.520794	0.336410
C	-12.134070	-4.403981	1.047869
H	-13.141995	-4.190079	1.421191
C	-11.415981	-5.632198	1.204025
H	-11.770518	-6.531992	1.719587
C	-10.176230	-5.475806	0.583354
C	-8.960138	-6.390032	0.505055
C	-7.720761	-5.589631	0.971528
C	-7.842617	-4.717838	2.077887
H	-8.823314	-4.622930	2.571735
C	-6.753122	-3.990456	2.558794
H	-6.884729	-3.348775	3.443616
C	-5.480719	-4.095652	1.935406
C	-5.351507	-4.995773	0.853389
H	-4.361251	-5.097230	0.382840
C	-6.449091	-5.727504	0.382445
H	-6.314972	-6.415000	-0.463019
C	-9.151188	-7.568404	1.491056
H	-9.277803	-7.188110	2.525443
H	-8.265185	-8.235542	1.461192
H	-10.050669	-8.161285	1.223328
N	-8.348254	-6.173029	-1.953748
N	-8.557248	-4.025545	-4.311235
N	-10.379470	-2.057582	-2.310723
N	-10.143339	-4.196157	0.060712
H	-8.219584	-3.797246	-3.360933
H	-8.080278	-5.180015	-1.849684
H	-9.318383	-3.805566	-0.424193
H	-9.478089	-2.430934	-1.967064
N	2.931566	-1.391267	1.397998
N	0.074811	1.491995	5.917478
N	-0.900088	5.120120	2.227885
N	2.608588	2.967693	-2.213768
C	2.750740	-1.663914	0.143169
C	0.147092	0.436192	5.170660
C	-1.682472	4.531581	3.075265
C	1.458603	3.182976	-1.657257
C	-0.665709	-3.844041	-1.291896
C	0.242121	-3.243867	-2.198232
H	0.026874	-3.315079	-3.275478
C	1.358559	-2.557361	-1.721864
H	2.052992	-2.076618	-2.431366
C	1.602687	-2.439094	-0.329110
C	0.707918	-3.065136	0.575310
H	0.918785	-2.991861	1.653083
C	-0.405140	-3.757859	0.099798
H	-1.108665	-4.232678	0.804963
C	-2.191173	1.336729	-2.955578
C	-0.997052	1.170215	-3.703119
H	-1.021710	0.568491	-4.627508
C	0.196373	1.750861	-3.280058
H	1.132737	1.628239	-3.846262
C	0.223442	2.540284	-2.104751
C	-0.967939	2.706699	-1.352639
H	-0.943625	3.307773	-0.427370
C	-2.156227	2.103231	-1.765265
H	-3.079326	2.203320	-1.175649
C	-5.343009	2.605894	1.910164
C	-4.569971	3.317827	0.955191
H	-4.898724	3.325796	-0.097694
C	-3.403069	3.980924	1.331433
H	-2.789836	4.525593	0.598044
C	-2.958450	3.937731	2.676432
C	-3.755748	3.267131	3.639381
H	-3.420849	3.245711	4.689657
C	-4.930738	2.612141	3.266039
H	-5.550907	2.076970	4.001390
C	-3.255323	-1.622388	3.571613
C	-3.434373	-0.506836	4.428582
H	-4.458852	-0.173560	4.664749
C	-2.336726	0.155690	4.975297
H	-2.456678	1.021477	5.644000
C	-1.024190	-0.270295	4.664209
C	-0.843910	-1.382330	3.802833
H	0.182168	-1.706325	3.557140
C	-1.941238	-2.051062	3.265875
H	-1.821787	-2.914556	2.595414
H	3.439037	-1.299114	-0.657130
H	1.130500	0.030572	4.828708
H	-1.420689	4.422185	4.156103
H	1.360086	3.854132	-0.769529
C	3.512524	3.375504	2.677595
C	3.660144	2.705971	1.422835
C	2.655407	1.906574	0.934912
N	1.471256	1.758731	1.602529
C	1.265195	2.426543	2.778771
C	2.243143	3.228063	3.325843
O	4.477755	4.061518	3.189189
C	0.506690	0.745055	1.109040
C	-0.871124	1.002444	1.483040
N	-1.282721	-0.832821	-0.876998
N	-2.361436	-0.883017	-0.488869
N	-6.882957	-2.777965	-1.209661
C	-5.717286	-2.990826	-1.880621
C	-4.550403	-2.351560	-1.492673
C	-4.567482	-1.476052	-0.387760
C	-5.785417	-1.283449	0.292911
C	-6.925493	-1.940607	-0.133711
O	-7.987972	-3.387594	-1.605052
N	-3.454428	-0.785389	0.083447
C	-2.042170	1.131070	1.798886
H	0.606939	0.704375	0.003727
H	0.836827	-0.246359	1.498662
H	4.598714	2.795939	0.863535
H	2.751339	1.347616	-0.004905
H	0.276941	2.285632	3.238332
H	2.051953	3.759825	4.267009
H	-5.786399	-3.668861	-2.740161
H	-3.635458	-2.528024	-2.074278
H	-5.837457	-0.617354	1.162307
H	-7.904519	-1.850154	0.351376
H	-3.078690	1.215757	2.091022

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	1.117856
C1	N5	1.295779
C1	C205	1.462099
C2	N6	1.294172
C2	C235	1.459876
C2	H102	1.117703
C3	C225	1.461418
C3	N7	1.295973
C3	H103	1.117415
C4	C215	1.462014
C4	N8	1.294386
C4	H104	1.117099
N5	C117	1.400486
N6	C180	1.398251
N7	C159	1.401942
N8	C138	1.402609
C9	N93	1.383877
C9	C10	1.396611
C9	C78	1.522090
C10	H11	1.095624
C10	C12	1.429366
C12	H13	1.095562
C12	C14	1.396724
C14	C15	1.523033
C14	N93	1.385134
C15	C26	1.547523
C15	C16	1.549353
C15	C30	1.521691
C16	C17	1.412427
C16	C24	1.409586
C17	H18	1.102498
C17	C19	1.401432
C19	H20	1.101668
C19	C21	1.416707
C21	C22	1.416589
C21	N200	1.398147
C22	H23	1.101665
C22	C24	1.397735
C24	H25	1.101636
C26	H28	1.110417
C26	H29	1.109268
C26	H27	1.109333
C30	C31	1.396647
C30	N94	1.385156
C31	H32	1.095670
C31	C33	1.429864
C33	H34	1.095782
C33	C35	1.395946
C35	C36	1.522650
C35	N94	1.384009
C36	C51	1.521571
C36	C47	1.551339
C36	C37	1.548198
C37	C45	1.407927
C37	C38	1.416579
C38	C40	1.395008
C38	H39	1.102679
C40	H41	1.101509
C40	C42	1.421574
C42	C43	1.414075
C42	N197	1.401628
C43	H44	1.101894
C43	C45	1.401449
C45	H46	1.098681
C47	H50	1.109168
C47	H48	1.109308
C47	H49	1.109301
C51	N95	1.383915
C51	C52	1.397459
C52	C54	1.429083
C52	H53	1.095404
C54	H55	1.095662
C54	C56	1.396034
C56	N95	1.384684
C56	C57	1.523049
C57	C72	1.519249
C57	C68	1.547519
C57	C58	1.548199
C58	C66	1.410223
C58	C59	1.412058
C59	H60	1.102463
C59	C61	1.396105
C61	H62	1.101522
C61	C63	1.418386
C63	N198	1.398600
C63	C64	1.415727
C64	C66	1.401561
C64	H65	1.101804
C66	H67	1.101064
C68	H71	1.109291
C68	H69	1.109386
C68	H70	1.110566
C72	C73	1.397374
C72	N96	1.381915
C73	C75	1.430925
C73	H74	1.095943
C75	H76	1.096129
C75	C77	1.396095
C77	N96	1.381708
C77	C78	1.522565
C78	C89	1.549335
C78	C79	1.547446
C79	C80	1.414808
C79	C87	1.407657
C80	C82	1.395553
C80	H81	1.102385
C82	H83	1.101179
C82	C84	1.420672
C84	C85	1.413825
C84	N199	1.397797
C85	C87	1.400699
C85	H86	1.101590
C87	H88	1.097762
C89	H91	1.109429
C89	H90	1.109272
C89	H92	1.110187
N93	H98	1.034084
N94	H97	1.037122
N95	H100	1.033741
N96	H99	1.037886
C105	C106	1.396010
C105	C174	1.521111
C105	N189	1.383043
C106	H107	1.095710
C106	C108	1.430313
C108	H109	1.095905
C108	C110	1.396716
C110	N189	1.384335
C110	C111	1.522137
C111	C126	1.521026
C111	C122	1.547534
C111	C112	1.550341
C112	C120	1.412812
C112	C113	1.411622
C113	C115	1.402685
C113	H114	1.101610
C115	H116	1.101374
C115	C117	1.417242
C117	C118	1.419356
C118	C120	1.398456
C118	H119	1.101370
C120	H121	1.102321
C122	H123	1.109196
C122	H124	1.110200
C122	H125	1.109397
C126	N190	1.383831
C126	C127	1.396903
C127	C129	1.431197
C127	H128	1.095882
C129	C131	1.395165
C129	H130	1.095880
C131	N190	1.382641
C131	C132	1.522816
C132	C133	1.546894
C132	C147	1.521610
C132	C143	1.548856
C133	C141	1.408310
C133	C134	1.413904
C134	C136	1.396125
C134	H135	1.101351
C136	C138	1.419370
C136	H137	1.100950
C138	C139	1.413282
C139	C141	1.400236
C139	H140	1.101254
C141	H142	1.098809
C143	H146	1.109804
C143	H144	1.109571
C143	H145	1.109854
C147	C148	1.396228
C147	N191	1.382977
C148	C150	1.430645
C148	H149	1.095885
C150	C152	1.396839
C150	H151	1.095891
C152	N191	1.384442
C152	C153	1.522954
C153	C154	1.549768
C153	C164	1.547938
C153	C168	1.520070
C154	C162	1.411207
C154	C155	1.412663
C155	H156	1.102593
C155	C157	1.396919
C157	H158	1.101613
C157	C159	1.419585
C159	C160	1.416370
C160	H161	1.101611
C160	C162	1.403290
C162	H163	1.101614
C164	H166	1.110254
C164	H165	1.109500
C164	H167	1.109243
C168	C169	1.396912
C168	N192	1.383150
C169	C171	1.431276
C169	H170	1.095918
C171	C173	1.395233
C171	H172	1.095961
C173	N192	1.382656
C173	C174	1.523424
C174	C185	1.548308
C174	C175	1.547350
C175	C176	1.413825
C175	C183	1.408252
C176	C178	1.395477
C176	H177	1.102116
C178	H179	1.100903
C178	C180	1.420806
C180	C181	1.413391
C181	H182	1.101052
C181	C183	1.400681
C183	H184	1.097929
C185	H187	1.109489
C185	H188	1.110069
C185	H186	1.109329
N189	H194	1.033788
N190	H193	1.034027
N191	H196	1.034399
N192	H195	1.033560
N197	C201	1.296778
N198	C202	1.295253
N199	C203	1.294819
N200	C204	1.295576
C201	H245	1.116830
C201	C210	1.463549
C202	H246	1.117385
C202	C240	1.458602
C203	H247	1.117456
C203	C230	1.462821
C204	H248	1.117236
C204	C220	1.462507
C205	C213	1.418498
C205	C206	1.416266
C206	C208	1.394507
C206	H207	1.100845
C208	H209	1.103062
C208	C210	1.418925
C210	C211	1.417927
C211	C213	1.394587
C211	H212	1.100650
C213	H214	1.103475
C215	C223	1.416189
C215	C216	1.418616
C216	H217	1.103256
C216	C218	1.392980
C218	C220	1.416075
C218	H219	1.101091
C220	C221	1.418716
C221	H222	1.103633
C221	C223	1.395156
C223	H224	1.099898
C225	C226	1.420003
C225	C233	1.417181
C226	C228	1.393885
C226	H227	1.103045
C228	C230	1.417242
C228	H229	1.100262
C230	C231	1.418683
C231	H232	1.102586
C231	C233	1.396065
C233	H234	1.100799
C235	C236	1.418066
C235	C243	1.415647
C236	H237	1.102907
C236	C238	1.393795
C238	H239	1.100518
C238	C240	1.414563
C240	C241	1.418129
C241	H242	1.103710
C241	C243	1.392715
C243	H244	1.099731
C249	C254	1.432931
C249	O255	1.289967
C249	C250	1.429856
C250	H271	1.096278
C250	C251	1.373536
C251	N252	1.367401
C251	H272	1.097676
N252	C253	1.368202
N252	C256	1.483731
C253	H273	1.098953
C253	C254	1.377717
C254	H274	1.097779
C256	H269	1.110595
C256	C257	1.450688
C256	H270	1.115212
C257	C268	1.219694
N258	N259	1.147514
N259	N267	1.237623
N260	O266	1.322513
N260	C261	1.361721
N260	C265	1.364056
C261	H275	1.096959
C261	C262	1.385922
C262	H276	1.098421
C262	C263	1.409836
C263	N267	1.392100
C263	C264	1.408466
C264	H277	1.096466
C264	C265	1.383342
C265	H278	1.096349
C268	H279	1.080226

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-3652.116106	3651.538408	-0.577698
y	603.989919	-604.775443	-0.785524
z	1614.687326	-1615.394938	-0.707613
μ [Debye]			3.0622

Quadrupole moment

	NUC	ELEC	TOTAL
xx	156944.342974	-157726.213537	-781.870563
yy	67794.740556	-68534.237687	-739.497130
zz	47395.952056	-48109.170494	-713.218438
xy	66684.179567	-66738.190165	-54.010597
xz	37492.301399	-37530.413925	-38.112526
yz	29516.367057	-29532.497348	-16.130291


1/3 trace	-744.862044
Anisotropy	132.247051

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	-6738.524403005	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