OI_8b

Title:	OI_8b
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/99953
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_8b
C	-1.907942	-4.069487	-0.916249
C	-4.465697	-3.524213	3.399625
C	-5.909335	1.836131	1.126863
C	-4.072845	1.969654	-3.872746
N	-2.312498	-3.729854	-2.088193
N	-4.347301	-4.734750	2.965805
N	-6.269953	0.812202	1.824846
N	-5.117859	1.889881	-3.121196
C	5.393549	7.471327	2.322324
C	6.417607	8.213459	1.752635
H	6.591769	9.273848	1.897477
C	7.199211	7.333125	0.950161
H	8.067969	7.601899	0.359482
C	6.639244	6.069404	1.045965
C	6.950585	4.780476	0.308750
C	5.634783	4.257458	-0.291535
C	5.270682	2.906489	-0.319210
H	5.925047	2.163902	0.136546
C	4.077231	2.502135	-0.917808
H	3.790115	1.449913	-0.933759
C	3.203813	3.449238	-1.475167
C	3.581139	4.805255	-1.472307
H	2.941197	5.539906	-1.962694
C	4.777630	5.192830	-0.892656
H	5.066986	6.245054	-0.895490
C	7.895651	5.095683	-0.873681
H	8.117014	4.175892	-1.429179
H	8.837862	5.527179	-0.513081
H	7.419784	5.812238	-1.553216
C	7.640519	3.786026	1.216168
C	8.957536	3.352529	1.207995
H	9.719652	3.644738	0.494948
C	9.134723	2.476446	2.314373
H	10.050195	1.963651	2.585997
C	7.924333	2.387518	2.983921
C	7.528373	1.498277	4.144196
C	6.469767	0.478167	3.686436
C	6.428826	0.061072	2.347028
H	7.161441	0.467153	1.647024
C	5.471826	-0.840818	1.905312
H	5.467320	-1.148472	0.859529
C	4.505770	-1.348019	2.797778
C	4.620395	-1.024455	4.161052
H	3.897938	-1.454163	4.856212
C	5.578900	-0.110292	4.594418
H	5.624185	0.178732	5.644939
C	8.764306	0.683599	4.589848
H	8.493124	0.018432	5.418290
H	9.570846	1.352662	4.916965
H	9.126675	0.070308	3.756388
C	7.017505	2.290186	5.326693
C	7.510077	2.386957	6.619427
H	8.426562	1.938076	6.984931
C	6.594018	3.169791	7.379238
H	6.684500	3.429319	8.428023
C	5.558649	3.538546	6.536460
C	4.276924	4.298440	6.810121
C	3.097455	3.468967	6.275024
C	3.088979	2.088105	6.543690
H	3.937487	1.653664	7.074514
C	2.027928	1.283918	6.167108
H	2.037175	0.227941	6.436609
C	0.926992	1.834577	5.476484
C	0.926461	3.215148	5.224656
H	0.066175	3.645231	4.711935
C	1.996365	4.020107	5.611743
H	1.972634	5.087251	5.396655
C	4.079838	4.415067	8.339871
H	3.147719	4.952325	8.554141
H	4.915425	4.960758	8.795519
H	4.026360	3.417632	8.791212
C	4.345496	5.692795	6.231440
C	4.478164	6.915411	6.873356
H	4.529804	7.070201	7.945022
C	4.552709	7.926129	5.873417
H	4.640768	8.993347	6.043271
C	4.466040	7.305139	4.637684
C	4.280454	7.892907	3.253908
C	2.897104	7.455660	2.734493
C	1.856175	7.261388	3.656005
H	2.044437	7.457378	4.713403
C	0.612722	6.804634	3.249129
H	-0.182767	6.658026	3.980676
C	0.366169	6.533997	1.888906
C	1.357846	6.860078	0.948232
H	1.147855	6.703906	-0.110582
C	2.616278	7.289273	1.372097
H	3.403008	7.471339	0.639701
C	4.268123	9.433685	3.355025
H	3.446227	9.760102	4.003368
H	4.124354	9.870274	2.359085
H	5.214862	9.802140	3.770790
N	5.553333	6.168212	1.893711
N	7.027197	3.194469	2.305425
N	5.834472	3.003891	5.292734
N	4.355659	5.946862	4.873656
H	6.029507	3.288397	2.516451
H	4.904428	5.397123	2.084470
H	4.195763	5.237680	4.152855
H	5.215907	3.096061	4.481274
H	-2.505985	-4.715384	-0.245645
H	-5.431442	-2.991598	3.349298
H	-6.458084	2.149555	0.221302
H	-4.061821	1.562251	-4.899297
C	-8.704378	-6.968314	-1.221429
C	-8.875989	-8.097862	-2.007760
H	-9.298504	-9.041626	-1.681592
C	-8.402320	-7.795066	-3.317578
H	-8.385804	-8.468558	-4.167243
C	-7.951704	-6.485460	-3.309331
C	-7.230943	-5.667197	-4.362562
C	-5.941707	-5.107450	-3.732034
C	-5.438215	-3.833956	-4.023104
H	-5.993429	-3.181502	-4.694198
C	-4.235700	-3.395914	-3.474095
H	-3.839328	-2.403391	-3.690060
C	-3.509779	-4.221740	-2.599664
C	-4.002241	-5.511891	-2.318800
H	-3.418815	-6.188308	-1.692463
C	-5.196922	-5.938882	-2.879249
H	-5.568460	-6.942890	-2.667423
C	-6.804197	-6.600204	-5.518579
H	-6.262120	-6.025407	-6.279236
H	-7.681793	-7.065291	-5.985687
H	-6.147421	-7.391584	-5.138635
C	-8.122866	-4.581131	-4.926109
C	-8.712730	-4.462799	-6.175301
H	-8.628137	-5.172814	-6.990467
C	-9.458653	-3.248998	-6.191097
H	-10.030376	-2.858509	-7.025532
C	-9.313130	-2.646211	-4.951422
C	-9.757086	-1.282023	-4.463856
C	-8.522643	-0.420747	-4.126804
C	-7.291315	-0.671694	-4.749891
H	-7.217570	-1.499693	-5.455427
C	-6.165437	0.090374	-4.461673
H	-5.208267	-0.183931	-4.904931
C	-6.238221	1.162609	-3.551161
C	-7.480438	1.436766	-2.949294
H	-7.539095	2.259319	-2.235346
C	-8.601367	0.658181	-3.233579
H	-9.549770	0.866834	-2.737236
C	-10.502912	-0.559976	-5.608408
H	-10.822558	0.434471	-5.275449
H	-11.387149	-1.133449	-5.916003
H	-9.838373	-0.444164	-6.472745
C	-10.681759	-1.387781	-3.270264
C	-12.025474	-1.070261	-3.132110
H	-12.676342	-0.702970	-3.917783
C	-12.394670	-1.313360	-1.776857
H	-13.375281	-1.160815	-1.339752
C	-11.269762	-1.776227	-1.112735
C	-11.026556	-2.100978	0.349940
C	-9.750227	-1.357560	0.784518
C	-9.614755	-0.011758	0.401540
H	-10.412120	0.449649	-0.183665
C	-8.498462	0.729397	0.745825
H	-8.448937	1.781632	0.467255
C	-7.446000	0.137499	1.477043
C	-7.599670	-1.191168	1.899808
H	-6.797065	-1.644567	2.482015
C	-8.733178	-1.927785	1.557520
H	-8.818944	-2.961213	1.887997
C	-12.197825	-1.545433	1.191527
H	-12.026366	-1.755734	2.254437
H	-13.144603	-2.009663	0.887760
H	-12.281912	-0.461318	1.053336
C	-10.945326	-3.594855	0.571579
C	-11.832614	-4.455917	1.199429
H	-12.772834	-4.176566	1.661305
C	-11.295445	-5.772029	1.115509
H	-11.739066	-6.673639	1.523071
C	-10.089393	-5.695641	0.436639
C	-9.007180	-6.737822	0.242045
C	-7.751524	-6.287960	1.017026
C	-7.901548	-5.527771	2.188907
H	-8.909229	-5.293055	2.537523
C	-6.800233	-5.059060	2.890254
H	-6.944968	-4.467501	3.795115
C	-5.496083	-5.343164	2.437438
C	-5.341950	-6.213299	1.343989
H	-4.331807	-6.470256	1.022170
C	-6.456385	-6.658167	0.630390
H	-6.323989	-7.278741	-0.256371
C	-9.471648	-8.070528	0.870228
H	-9.664332	-7.933480	1.940781
H	-8.689733	-8.830046	0.749656
H	-10.390695	-8.425340	0.386497
N	-8.153039	-5.995782	-2.033983
N	-8.511777	-3.477624	-4.191792
N	-10.244813	-1.824121	-2.036238
N	-9.901183	-4.367175	0.100551
H	-8.144357	-3.254086	-3.261441
H	-7.844590	-5.068370	-1.732362
H	-9.063538	-3.978362	-0.339886
H	-9.278641	-2.074544	-1.805543
N	3.381803	-2.088593	2.401025
N	-0.180386	1.091551	5.051997
N	-0.805739	5.894417	1.460133
N	1.995274	3.028213	-2.039158
C	2.946262	-1.929785	1.195868
C	-0.081671	-0.189918	4.922218
C	-1.274683	4.979816	2.242707
C	0.944521	3.750346	-1.844353
C	-0.648062	-3.573434	-0.383985
C	0.215292	-2.813023	-1.193067
H	-0.076586	-2.615388	-2.222815
C	1.384449	-2.301418	-0.660594
H	2.046043	-1.693364	-1.280211
C	1.737117	-2.545973	0.682478
C	0.881200	-3.323120	1.486668
H	1.168342	-3.511642	2.520330
C	-0.298864	-3.824975	0.958261
H	-0.975525	-4.415934	1.579183
C	-2.819853	2.549115	-3.415380
C	-1.648166	2.326125	-4.160885
H	-1.709091	1.773595	-5.099935
C	-0.415458	2.733680	-3.672503
H	0.506044	2.502467	-4.205512
C	-0.337627	3.422936	-2.451729
C	-1.520265	3.731687	-1.750610
H	-1.455316	4.304653	-0.822356
C	-2.740987	3.268810	-2.209148
H	-3.656520	3.439528	-1.648437
C	-4.750137	2.645965	1.453842
C	-4.493589	3.805504	0.696286
H	-5.187807	4.076868	-0.101338
C	-3.385102	4.594270	0.958645
H	-3.182113	5.495785	0.380865
C	-2.489702	4.230590	1.981005
C	-2.764461	3.090582	2.767865
H	-2.083054	2.822923	3.580499
C	-3.881502	2.312300	2.510698
H	-4.115281	1.435732	3.113606
C	-3.349926	-2.718602	3.863308
C	-3.565465	-1.341899	4.091792
H	-4.570794	-0.932869	3.963886
C	-2.515547	-0.511748	4.447101
H	-2.668321	0.549433	4.639889
C	-1.213682	-1.033136	4.578386
C	-1.005703	-2.413249	4.375996
H	0.000043	-2.818312	4.501670
C	-2.055827	-3.247289	4.026272
H	-1.904548	-4.314811	3.867828
H	3.444328	-1.241047	0.489872
H	0.877309	-0.721542	5.053021
H	-0.722104	4.678255	3.149138
H	0.957143	4.610847	-1.150244
N	-2.003887	-0.404536	-1.533963
N	-1.939893	-0.236533	-0.186014
N	-6.525371	-2.539041	-0.998524
C	-5.691240	-3.262125	-0.213104
C	-4.530756	-2.693530	0.284812
C	-4.177688	-1.375019	-0.010236
C	-5.039579	-0.668824	-0.860686
C	-6.199717	-1.258843	-1.334138
O	-7.653018	-3.077670	-1.430795
C	-2.992050	-0.753585	0.693503
H	-6.003114	-4.282755	-0.014896
H	-3.902704	-3.308534	0.923740
H	-4.829364	0.355382	-1.170449
H	-6.924247	-0.753941	-1.964688
N	-0.904128	0.086665	-2.041979
H	-2.542032	-1.502222	1.362472
C	3.113735	3.014911	2.459838
C	3.013885	1.627016	2.798688
C	1.916561	0.884424	2.462559
N	0.866112	1.412806	1.762657
C	0.932184	2.726728	1.379299
C	2.008063	3.517867	1.688898
O	4.105705	3.735553	2.831126
H	3.810068	1.161022	3.372978
H	1.817834	-0.159887	2.747487
H	0.077393	3.091439	0.813781
H	2.021269	4.553744	1.358250
H	-3.347134	0.076799	1.324160
C	-0.760612	0.372072	0.168060
C	-0.114549	0.569852	-1.037458
C	-0.371383	0.624009	1.590398
H	0.842889	1.039294	-1.242558
H	-1.180565	1.135899	2.134075
H	-0.206152	-0.331642	2.108709

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	N5	1.285484
C1	H101	1.106594
C1	C205	1.454878
C2	H102	1.104027
C2	C235	1.452224
C2	N6	1.291363
C3	C225	1.451374
C3	N7	1.290603
C3	H103	1.104265
C4	C215	1.454286
C4	H104	1.104494
C4	N8	1.289668
N5	C117	1.391774
N6	C180	1.403225
N7	C159	1.399742
N8	C138	1.403212
C9	C78	1.511475
C9	C10	1.387084
C9	N93	1.381069
C10	H11	1.084314
C10	C12	1.424730
C12	C14	1.385544
C12	H13	1.084381
C14	N93	1.381173
C14	C15	1.517153
C15	C30	1.512729
C15	C26	1.546171
C15	C16	1.537928
C16	C24	1.403915
C16	C17	1.399447
C17	H18	1.089653
C17	C19	1.395044
C19	H20	1.090808
C19	C21	1.403749
C21	C22	1.407538
C21	N200	1.398540
C22	C24	1.384847
C22	H23	1.090742
C24	H25	1.091289
C26	H29	1.096206
C26	H27	1.097084
C26	H28	1.097262
C30	N94	1.382962
C30	C31	1.386550
C31	H32	1.083810
C31	C33	1.422318
C33	C35	1.386090
C33	H34	1.083894
C35	N94	1.384334
C35	C36	1.514520
C36	C47	1.545910
C36	C37	1.539746
C36	C51	1.512086
C37	C45	1.401556
C37	C38	1.403446
C38	H39	1.091618
C38	C40	1.387216
C40	H41	1.090108
C40	C42	1.409614
C42	C43	1.405827
C42	N197	1.403269
C43	C45	1.393640
C43	H44	1.090798
C45	H46	1.090495
C47	H50	1.096400
C47	H48	1.096496
C47	H49	1.097797
C51	N95	1.382063
C51	C52	1.386778
C52	H53	1.083989
C52	C54	1.424537
C54	H55	1.084201
C54	C56	1.385007
C56	C57	1.514974
C56	N95	1.381589
C57	C72	1.511225
C57	C68	1.546797
C57	C58	1.538019
C58	C66	1.398606
C58	C59	1.406781
C59	C61	1.383604
C59	H60	1.091091
C61	H62	1.089864
C61	C63	1.411470
C63	N198	1.399487
C63	C64	1.403351
C64	C66	1.393732
C64	H65	1.089929
C66	H67	1.088863
C68	H69	1.096998
C68	H71	1.096104
C68	H70	1.097087
C72	N96	1.381388
C72	C73	1.387243
C73	H74	1.084018
C73	C75	1.423723
C75	H76	1.084231
C75	C77	1.385704
C77	C78	1.514843
C77	N96	1.383034
C78	C89	1.544142
C78	C79	1.540985
C79	C80	1.403730
C79	C87	1.400954
C80	C82	1.385766
C80	H81	1.091762
C82	H83	1.090622
C82	C84	1.408630
C84	C85	1.405212
C84	N199	1.402240
C85	C87	1.395536
C85	H86	1.090676
C87	H88	1.090182
C89	H92	1.097695
C89	H91	1.096894
C89	H90	1.096545
N93	H98	1.025692
N94	H97	1.024080
N95	H100	1.024492
N96	H99	1.023748
C105	N189	1.382041
C105	C106	1.386956
C105	C174	1.512142
C106	H107	1.084249
C106	C108	1.425366
C108	C110	1.384989
C108	H109	1.084340
C110	N189	1.380881
C110	C111	1.516030
C111	C112	1.540458
C111	C122	1.545636
C111	C126	1.514150
C112	C113	1.400005
C112	C120	1.404715
C113	C115	1.392599
C113	H114	1.088268
C115	C117	1.404842
C115	H116	1.090346
C117	C118	1.409217
C118	C120	1.386970
C118	H119	1.090974
C120	H121	1.091304
C122	H123	1.096740
C122	H125	1.096355
C122	H124	1.097575
C126	N190	1.381377
C126	C127	1.386515
C127	H128	1.084330
C127	C129	1.424767
C129	C131	1.386118
C129	H130	1.084265
C131	N190	1.382190
C131	C132	1.515199
C132	C147	1.513562
C132	C133	1.542482
C132	C143	1.545188
C133	C141	1.402903
C133	C134	1.402633
C134	C136	1.389755
C134	H135	1.090322
C136	H137	1.089906
C136	C138	1.408551
C138	C139	1.407306
C139	C141	1.394092
C139	H140	1.090760
C141	H142	1.090578
C143	H146	1.096405
C143	H144	1.096340
C143	H145	1.097889
C147	C148	1.387615
C147	N191	1.379903
C148	H149	1.084349
C148	C150	1.425522
C150	C152	1.385901
C150	H151	1.084402
C152	C153	1.517904
C152	N191	1.380461
C153	C164	1.545564
C153	C154	1.539657
C153	C168	1.512412
C154	C155	1.405777
C154	C162	1.398956
C155	C157	1.383457
C155	H156	1.091399
C157	C159	1.411630
C157	H158	1.089611
C159	C160	1.402747
C160	C162	1.394492
C160	H161	1.090280
C162	H163	1.088368
C164	H167	1.096116
C164	H166	1.097348
C164	H165	1.096997
C168	N192	1.381514
C168	C169	1.386688
C169	H170	1.084149
C169	C171	1.423989
C171	C173	1.386094
C171	H172	1.084347
C173	N192	1.383185
C173	C174	1.514989
C174	C175	1.542610
C174	C185	1.544814
C175	C176	1.404884
C175	C183	1.401401
C176	C178	1.387252
C176	H177	1.091808
C178	C180	1.409456
C178	H179	1.090718
C180	C181	1.405888
C181	H182	1.090864
C181	C183	1.396101
C183	H184	1.090406
C185	H188	1.097513
C185	H187	1.096721
C185	H186	1.096355
N189	H194	1.022844
N190	H193	1.024948
N191	H196	1.024412
N192	H195	1.023137
N197	C201	1.291248
N198	C202	1.291801
N199	C203	1.291830
N200	C204	1.289771
C201	H245	1.104925
C201	C210	1.450961
C202	C240	1.452820
C202	H246	1.104253
C203	H247	1.103585
C203	C230	1.451240
C204	H248	1.105625
C204	C220	1.456025
C205	C213	1.409552
C205	C206	1.406492
C206	H207	1.088409
C206	C208	1.382821
C208	H209	1.091495
C208	C210	1.409973
C210	C211	1.408287
C211	C213	1.386947
C211	H212	1.089242
C213	H214	1.092084
C215	C216	1.406540
C215	C223	1.406832
C216	C218	1.387150
C216	H217	1.091245
C218	H219	1.089368
C218	C220	1.404074
C220	C221	1.409087
C221	H222	1.092778
C221	C223	1.383718
C223	H224	1.087079
C225	C226	1.408630
C225	C233	1.408120
C226	C228	1.385542
C226	H227	1.091687
C228	C230	1.406849
C228	H229	1.089846
C230	C231	1.412183
C231	H232	1.093769
C231	C233	1.385510
C233	H234	1.089276
C235	C243	1.407395
C235	C236	1.412081
C236	H237	1.092864
C236	C238	1.384819
C238	H239	1.089317
C238	C240	1.408522
C240	C241	1.410294
C241	H242	1.091510
C241	C243	1.385890
C243	H244	1.089767
N249	N250	1.359885
N249	N263	1.307222
N250	C258	1.465581
N250	C277	1.373489
N251	O257	1.322333
N251	C252	1.354810
N251	C256	1.362936
C252	H259	1.085467
C252	C253	1.384899
C253	H260	1.086696
C253	C254	1.396488
C254	C258	1.512338
C254	C255	1.401725
C255	H261	1.090477
C255	C256	1.384991
C256	H262	1.085109
C258	H264	1.100225
C258	H276	1.101522
N263	C278	1.366004
C265	C266	1.432146
C265	O271	1.281087
C265	C270	1.438688
C266	C267	1.366948
C266	H272	1.086676
C267	H273	1.086976
C267	N268	1.368391
N268	C269	1.370299
N268	C279	1.477588
C269	H274	1.087885
C269	C270	1.370864
C270	H275	1.087448
C277	C278	1.381951
C277	C279	1.496000
C278	H280	1.085877
C279	H281	1.101086
C279	H282	1.099644

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-3674.303508	3673.525340	-0.778169
y	638.697965	-638.911800	-0.213835
z	1593.517907	-1592.665024	0.852883
μ [Debye]			2.9844

Quadrupole moment

	NUC	ELEC	TOTAL
xx	150870.492417	-151646.884003	-776.391587
yy	68225.802833	-68958.460513	-732.657680
zz	44342.035410	-45059.003939	-716.968530
xy	61965.348778	-62009.218122	-43.869344
xz	37200.947292	-37229.907337	-28.960045
yz	21709.516966	-21731.930050	-22.413084


1/3 trace	-742.005932
Anisotropy	112.434877

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	-6785.326786390	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