OI_6b

Title:	OI_6b
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/99948
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_6b
C	-1.450227	-3.740498	-3.832772
C	-3.976587	-1.386997	-0.007950
C	-6.102438	2.899642	-1.074598
C	-3.080970	2.254318	-6.036849
N	-1.670193	-3.976989	-5.084220
N	-3.985305	-2.643418	-0.316107
N	-6.919212	2.222077	-0.334149
N	-4.120876	2.200735	-5.267051
C	5.543104	8.670215	0.138020
C	5.983756	9.727244	-0.658858
H	5.660330	10.770789	-0.577527
C	6.919785	9.200991	-1.605042
H	7.419547	9.761156	-2.403761
C	7.035544	7.829791	-1.373495
C	7.577360	6.726881	-2.268465
C	6.385902	6.121677	-3.055902
C	6.430491	4.812745	-3.583371
H	7.342560	4.208070	-3.450340
C	5.336932	4.273207	-4.276912
H	5.370092	3.247427	-4.678104
C	4.150726	5.026094	-4.443315
C	4.135791	6.365843	-3.985534
H	3.252910	6.996404	-4.175813
C	5.234622	6.896702	-3.307265
H	5.202891	7.940386	-2.956892
C	8.563802	7.337691	-3.292475
H	8.987225	6.539154	-3.936023
H	9.393974	7.864826	-2.776599
H	8.035455	8.064248	-3.943127
C	8.287312	5.648518	-1.471192
C	9.645504	5.383957	-1.333992
H	10.459593	5.977294	-1.764982
C	9.786269	4.206564	-0.536573
H	10.730732	3.742136	-0.231952
C	8.512752	3.761678	-0.193809
C	8.110448	2.589377	0.687532
C	6.839182	1.861780	0.194718
C	6.429612	1.851590	-1.154238
H	7.009993	2.408171	-1.906504
C	5.296617	1.132495	-1.565442
H	4.994112	1.163839	-2.623712
C	4.530308	0.390973	-0.632337
C	4.956622	0.385141	0.716892
H	4.380208	-0.216509	1.436741
C	6.093166	1.089953	1.113094
H	6.426255	1.047225	2.162466
C	9.255742	1.545351	0.681673
H	8.974225	0.670178	1.302864
H	10.192544	1.976642	1.091444
H	9.446867	1.200804	-0.355448
C	7.890549	3.072618	2.112869
C	8.552437	2.781344	3.304684
H	9.455830	2.169224	3.404141
C	7.835062	3.418790	4.369613
H	8.085874	3.383634	5.435830
C	6.748644	4.087485	3.809586
C	5.583164	4.836993	4.433686
C	4.252322	4.155411	4.041876
C	4.237385	2.823256	3.582788
H	5.178737	2.259066	3.539728
C	3.060688	2.224038	3.137131
H	3.105749	1.218496	2.696453
C	1.834438	2.927476	3.166136
C	1.835001	4.251161	3.662882
H	0.883274	4.803462	3.686399
C	3.021849	4.848309	4.104201
H	3.001780	5.887056	4.471185
C	5.717323	4.810731	5.973573
H	4.880250	5.371646	6.438074
H	6.674756	5.271909	6.296402
H	5.690939	3.763384	6.340214
C	5.590502	6.272305	3.936676
C	6.156540	7.432743	4.458510
H	6.728256	7.503963	5.391473
C	5.870870	8.505652	3.553156
H	6.178671	9.552095	3.664128
C	5.134322	7.980616	2.494719
C	4.522249	8.625561	1.260560
C	3.263712	7.806322	0.875060
C	2.192483	7.718389	1.797611
H	2.270316	8.233295	2.769178
C	1.032229	6.999345	1.504443
H	0.201324	7.002320	2.227425
C	0.898817	6.311014	0.269582
C	1.972987	6.389303	-0.643751
H	1.881301	5.860438	-1.604553
C	3.129579	7.120994	-0.347854
H	3.938545	7.158551	-1.090124
C	4.101328	10.079254	1.588392
H	3.407601	10.104757	2.452408
H	3.595784	10.538871	0.713640
H	4.991519	10.691429	1.842366
N	6.205304	7.536893	-0.303740
N	7.608929	4.674763	-0.735968
N	6.819745	3.885983	2.440596
N	5.010962	6.616148	2.722795
H	6.613309	4.469298	-0.865018
H	6.178891	6.632937	0.173532
H	4.307965	6.037907	2.249383
H	6.086787	4.161659	1.784961
H	-2.221253	-3.938476	-3.046694
H	-4.863391	-0.729777	-0.174186
H	-6.242757	2.977584	-2.181014
H	-3.087556	1.776272	-7.043599
C	-8.600135	-5.882533	-3.435014
C	-8.867894	-7.147356	-3.957154
H	-9.364628	-7.969771	-3.429857
C	-8.375682	-7.172301	-5.300340
H	-8.418549	-8.022023	-5.990812
C	-7.815718	-5.922566	-5.573302
C	-7.014448	-5.440457	-6.771261
C	-5.571805	-5.087450	-6.326967
C	-4.801600	-4.137132	-7.032475
H	-5.250890	-3.628066	-7.900749
C	-3.489427	-3.837274	-6.645020
H	-2.893539	-3.079186	-7.176506
C	-2.918322	-4.451724	-5.502771
C	-3.663055	-5.451187	-4.829405
H	-3.208468	-5.988891	-3.981875
C	-4.961845	-5.768123	-5.250835
H	-5.529975	-6.558328	-4.733836
C	-6.892114	-6.599587	-7.790644
H	-6.279852	-6.280045	-8.658844
H	-7.894292	-6.910984	-8.152863
H	-6.395142	-7.470927	-7.317249
C	-7.668640	-4.251342	-7.456786
C	-8.053627	-4.085588	-8.788161
H	-8.004562	-4.850252	-9.571278
C	-8.517333	-2.742870	-8.945399
H	-8.891413	-2.290313	-9.870374
C	-8.409553	-2.110034	-7.707053
C	-8.711499	-0.675898	-7.302144
C	-7.481785	-0.002085	-6.652075
C	-6.175138	-0.483283	-6.865014
H	-6.029079	-1.425292	-7.413360
C	-5.056619	0.215130	-6.396075
H	-4.046557	-0.203125	-6.526581
C	-5.215309	1.440232	-5.704581
C	-6.526277	1.896278	-5.432389
H	-6.650943	2.835703	-4.870351
C	-7.635709	1.190982	-5.910121
H	-8.650637	1.574001	-5.719985
C	-9.031238	0.137372	-8.582041
H	-9.254070	1.191822	-8.318606
H	-9.910783	-0.287985	-9.109008
H	-8.161335	0.118086	-9.270638
C	-9.904441	-0.595871	-6.362872
C	-11.212213	-0.154950	-6.571348
H	-11.633518	0.184480	-7.524369
C	-11.896286	-0.222987	-5.316806
H	-12.938285	0.060225	-5.128630
C	-10.993610	-0.705069	-4.366944
C	-11.122068	-0.863241	-2.860756
C	-10.033376	-0.010351	-2.167218
C	-9.628328	1.220753	-2.730953
H	-10.100897	1.556196	-3.668283
C	-8.642774	2.007152	-2.127267
H	-8.358904	2.966935	-2.586508
C	-8.012319	1.577508	-0.929499
C	-8.481664	0.391158	-0.317956
H	-8.024434	0.085551	0.636103
C	-9.467432	-0.391150	-0.933353
H	-9.814020	-1.319594	-0.454154
C	-12.494237	-0.308201	-2.408507
H	-12.593833	-0.387915	-1.306386
H	-13.320038	-0.877681	-2.884254
H	-12.588185	0.759547	-2.695037
C	-11.012825	-2.317539	-2.435490
C	-11.917308	-3.143411	-1.765280
H	-12.939643	-2.876297	-1.474948
C	-11.268276	-4.396028	-1.525246
H	-11.701796	-5.266762	-1.020232
C	-9.980504	-4.311132	-2.054433
C	-8.825001	-5.299315	-2.049122
C	-7.537446	-4.597788	-1.565737
C	-7.602476	-3.510570	-0.670918
H	-8.584315	-3.188250	-0.293740
C	-6.449237	-2.841855	-0.256299
H	-6.530667	-2.012641	0.462902
C	-5.172576	-3.260061	-0.710645
C	-5.099762	-4.400998	-1.542409
H	-4.107352	-4.757871	-1.857611
C	-6.262810	-5.047474	-1.969443
H	-6.188484	-5.920923	-2.633206
C	-9.141726	-6.446652	-1.059867
H	-9.293899	-6.038458	-0.039341
H	-8.301822	-7.171771	-1.034906
H	-10.063227	-6.985752	-1.364711
N	-7.978511	-5.153581	-4.433288
N	-7.901643	-3.042994	-6.818163
N	-9.798073	-0.931473	-5.026297
N	-9.852817	-3.051555	-2.612962
H	-7.679949	-2.821244	-5.833549
H	-7.626209	-4.193084	-4.293760
H	-8.964303	-2.683932	-2.991702
H	-8.920239	-1.260323	-4.589403
N	3.372872	-0.328850	-0.946942
N	0.642371	2.389355	2.669224
N	-0.251750	5.627170	-0.133283
N	3.028683	4.423601	-5.027417
C	3.239401	-0.888481	-2.103241
C	0.477710	1.106692	2.624183
C	-1.134888	5.202973	0.711972
C	1.878852	4.687061	-4.497044
C	-0.231857	-3.068745	-3.372476
C	0.870718	-2.895402	-4.238983
H	0.805729	-3.311334	-5.255440
C	1.994942	-2.194237	-3.803611
H	2.859971	-2.069012	-4.476687
C	2.040608	-1.621884	-2.508860
C	0.924652	-1.775009	-1.648826
H	0.960327	-1.309348	-0.651751
C	-0.189761	-2.501656	-2.072086
H	-1.060730	-2.625502	-1.405962
C	-1.841678	2.936242	-5.674372
C	-0.735343	2.885594	-6.556746
H	-0.835353	2.345909	-7.512176
C	0.482416	3.470212	-6.203864
H	1.360028	3.413016	-6.866452
C	0.611475	4.137063	-4.964703
C	-0.504089	4.219922	-4.096907
H	-0.384332	4.729773	-3.124899
C	-1.708766	3.614865	-4.441609
H	-2.576011	3.638389	-3.770037
C	-4.885469	3.532859	-0.573128
C	-3.930920	3.981600	-1.520060
H	-4.168948	3.883852	-2.593915
C	-2.711840	4.514130	-1.106407
H	-1.961910	4.867122	-1.826671
C	-2.409925	4.631919	0.271296
C	-3.379467	4.211523	1.218942
H	-3.161653	4.319048	2.295183
C	-4.596079	3.661949	0.807379
H	-5.345493	3.317778	1.536830
C	-2.818103	-0.751079	0.610409
C	-2.822207	0.647132	0.840965
H	-3.685325	1.250943	0.514666
C	-1.755968	1.256144	1.498451
H	-1.752898	2.337396	1.691309
C	-0.658441	0.486591	1.950670
C	-0.654425	-0.911630	1.718756
H	0.197052	-1.514891	2.076114
C	-1.716785	-1.522763	1.055930
H	-1.746086	-2.611344	0.897475
H	4.062193	-0.867280	-2.860926
H	1.219275	0.400171	3.066604
H	-0.979710	5.250326	1.815839
H	1.804289	5.310113	-3.573994
N	-1.809260	-0.361403	-5.110184
N	-1.537324	0.194117	-3.894938
N	-6.331379	-1.714548	-3.727317
C	-5.157556	-2.312276	-4.084126
C	-3.941800	-1.691447	-3.838764
C	-3.878569	-0.436815	-3.209594
C	-5.104518	0.129668	-2.822272
C	-6.314322	-0.512088	-3.083763
O	-7.474496	-2.292534	-4.038189
C	-2.577269	0.259054	-2.865520
H	-5.261487	-3.279333	-4.590417
H	-3.035586	-2.173292	-4.210011
H	-5.138522	1.110603	-2.332476
H	-7.299574	-0.095978	-2.840199
N	-0.716510	-0.321599	-5.831884
H	-2.160858	-0.213561	-1.947492
N	1.999285	2.862725	-0.884074
C	0.732742	2.394658	-0.585451
C	-0.016177	1.660519	-1.496332
C	1.762440	1.887566	-3.080909
C	2.481843	2.626493	-2.158225
O	2.697371	3.493468	-0.027212
H	0.404960	2.647328	0.432141
H	-1.000067	1.324186	-1.148034
H	2.213728	1.764450	-4.074904
H	3.465681	3.074927	-2.347798
H	-2.778952	1.326253	-2.631256
C	-0.224512	0.628577	-3.841165
C	0.266667	0.263166	-5.105556
C	0.475106	1.363536	-2.791156
H	1.271649	0.402098	-5.516723

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	1.465452
C1	H101	1.118747
C1	N5	1.292454
C2	N6	1.293689
C2	C235	1.459056
C2	H102	1.116241
C3	C225	1.460633
C3	N7	1.294016
C3	H103	1.117999
C4	C215	1.460224
C4	H104	1.114503
C4	N8	1.294938
N5	C117	1.399422
N6	C180	1.394819
N7	C159	1.401711
N8	C138	1.402704
C9	N93	1.384948
C9	C78	1.517970
C9	C10	1.395170
C10	H11	1.095539
C10	C12	1.431208
C12	H13	1.096128
C12	C14	1.395422
C14	N93	1.385447
C14	C15	1.520180
C15	C16	1.551097
C15	C26	1.547499
C15	C30	1.517413
C16	C17	1.411920
C16	C24	1.410423
C17	H18	1.102360
C17	C19	1.402844
C19	C21	1.414784
C19	H20	1.101944
C21	C22	1.415880
C21	N200	1.401126
C22	H23	1.101495
C22	C24	1.396170
C24	H25	1.101383
C26	H27	1.109550
C26	H28	1.110488
C26	H29	1.109226
C30	C31	1.390504
C30	N94	1.396051
C31	C33	1.428967
C31	H32	1.095692
C33	C35	1.391854
C33	H34	1.095672
C35	C36	1.520821
C35	N94	1.394474
C36	C47	1.549749
C36	C37	1.545439
C36	C51	1.521007
C37	C45	1.412682
C37	C38	1.409799
C38	H39	1.101149
C38	C40	1.403519
C40	C42	1.416958
C40	H41	1.101103
C42	C43	1.414990
C42	N197	1.398849
C43	C45	1.394800
C43	H44	1.101098
C45	H46	1.101796
C47	H49	1.109740
C47	H50	1.109442
C47	H48	1.109530
C51	C52	1.394044
C51	N95	1.384048
C52	C54	1.433541
C52	H53	1.095765
C54	H55	1.095884
C54	C56	1.393228
C56	N95	1.385566
C56	C57	1.519739
C57	C68	1.545942
C57	C72	1.518944
C57	C58	1.545707
C58	C66	1.413526
C58	C59	1.409121
C59	C61	1.393661
C59	H60	1.098321
C61	C63	1.413986
C61	H62	1.098791
C63	N198	1.399113
C63	C64	1.413825
C64	H65	1.100624
C64	C66	1.399984
C66	H67	1.101851
C68	H70	1.110667
C68	H69	1.109540
C68	H71	1.109981
C72	C73	1.392597
C72	N96	1.388382
C73	C75	1.432623
C73	H74	1.096518
C75	C77	1.392284
C75	H76	1.096404
C77	C78	1.521096
C77	N96	1.388888
C78	C89	1.548506
C78	C79	1.550380
C79	C80	1.416462
C79	C87	1.408256
C80	H81	1.102329
C80	C82	1.396124
C82	C84	1.420028
C82	H83	1.101414
C84	N199	1.397765
C84	C85	1.412143
C85	C87	1.400226
C85	H86	1.100566
C87	H88	1.098545
C89	H91	1.109960
C89	H90	1.108346
C89	H92	1.109821
N93	H98	1.022557
N94	H97	1.024758
N95	H100	1.021314
N96	H99	1.026005
C105	C174	1.520331
C105	C106	1.394311
C105	N189	1.383596
C106	H107	1.095971
C106	C108	1.430750
C108	H109	1.095726
C108	C110	1.396390
C110	N189	1.384728
C110	C111	1.519726
C111	C122	1.548447
C111	C126	1.520495
C111	C112	1.550235
C112	C113	1.412112
C112	C120	1.411888
C113	C115	1.400655
C113	H114	1.102230
C115	H116	1.101026
C115	C117	1.417196
C117	C118	1.416677
C118	H119	1.101854
C118	C120	1.401752
C120	H121	1.102036
C122	H123	1.109389
C122	H125	1.109197
C122	H124	1.110195
C126	N190	1.386447
C126	C127	1.395797
C127	C129	1.429209
C127	H128	1.095623
C129	C131	1.394848
C129	H130	1.095592
C131	N190	1.385104
C131	C132	1.520483
C132	C133	1.545578
C132	C147	1.520442
C132	C143	1.549768
C133	C141	1.413364
C133	C134	1.408624
C134	C136	1.399561
C134	H135	1.099725
C136	C138	1.415705
C136	H137	1.100997
C138	C139	1.414462
C139	H140	1.101793
C139	C141	1.398753
C141	H142	1.101333
C143	H146	1.109625
C143	H144	1.109467
C143	H145	1.110055
C147	N191	1.382164
C147	C148	1.395758
C148	C150	1.430545
C148	H149	1.095883
C150	C152	1.396232
C150	H151	1.096075
C152	N191	1.383949
C152	C153	1.519910
C153	C154	1.547148
C153	C164	1.547723
C153	C168	1.519134
C154	C162	1.409866
C154	C155	1.413322
C155	C157	1.397919
C155	H156	1.102012
C157	H158	1.101212
C157	C159	1.420111
C159	C160	1.414813
C160	H161	1.101219
C160	C162	1.400877
C162	H163	1.100801
C164	H165	1.109480
C164	H167	1.109509
C164	H166	1.110220
C168	C169	1.396186
C168	N192	1.384158
C169	C171	1.431052
C169	H170	1.095815
C171	C173	1.394849
C171	H172	1.095973
C173	N192	1.383761
C173	C174	1.520436
C174	C185	1.547683
C174	C175	1.543890
C175	C176	1.409600
C175	C183	1.410636
C176	C178	1.396084
C176	H177	1.100073
C178	H179	1.100671
C178	C180	1.418164
C180	C181	1.413815
C181	H182	1.100721
C181	C183	1.397487
C183	H184	1.099555
C185	H187	1.109892
C185	H188	1.110280
C185	H186	1.109618
N189	H194	1.032540
N190	H193	1.033337
N191	H196	1.034220
N192	H195	1.033463
N197	C201	1.291523
N198	C202	1.293972
N199	C203	1.293960
N200	C204	1.293374
C201	C210	1.462707
C201	H245	1.118715
C202	H246	1.115718
C202	C240	1.459104
C203	H247	1.115727
C203	C230	1.464929
C204	C220	1.458577
C204	H248	1.116142
C205	C213	1.419287
C205	C206	1.412994
C206	H207	1.100185
C206	C208	1.394654
C208	C210	1.416352
C208	H209	1.103172
C210	C211	1.417203
C211	C213	1.396094
C211	H212	1.101032
C213	H214	1.103470
C215	C223	1.413470
C215	C216	1.416026
C216	C218	1.396152
C216	H217	1.101866
C218	C220	1.413105
C218	H219	1.101135
C220	C221	1.415776
C221	H222	1.104123
C221	C223	1.391459
C223	H224	1.097122
C225	C233	1.416407
C225	C226	1.417467
C226	C228	1.393146
C226	H227	1.104254
C228	C230	1.415306
C228	H229	1.098079
C230	C231	1.419429
C231	C233	1.396983
C231	H232	1.103312
C233	H234	1.100988
C235	C236	1.417098
C235	C243	1.416646
C236	C238	1.392856
C236	H237	1.102739
C238	H239	1.098321
C238	C240	1.414665
C240	C241	1.417329
C241	H242	1.103014
C241	C243	1.393353
C243	H244	1.100442
N249	N250	1.363589
N249	N263	1.310167
N250	C258	1.464720
N250	C276	1.383879
N251	C252	1.364716
N251	O257	1.318115
N251	C256	1.363951
C252	H259	1.096510
C252	C253	1.386973
C253	H260	1.091431
C253	C254	1.404974
C254	C258	1.515257
C254	C255	1.404945
C255	H261	1.096946
C255	C256	1.394222
C256	H262	1.096901
C258	H275	1.111067
C258	H264	1.113346
N263	C277	1.355043
N265	C269	1.382796
N265	C266	1.382894
N265	O270	1.272547
C266	H271	1.098534
C266	C267	1.389080
C267	C278	1.416378
C267	H272	1.096572
C268	H273	1.098565
C268	C269	1.383799
C268	C278	1.419786
C269	H274	1.097711
C276	C277	1.404802
C276	C278	1.460188
C277	H279	1.094691

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-2771.434433	2773.460471	2.026038
y	2509.717294	-2508.611613	1.105681
z	-4226.891989	4228.364923	1.472935
μ [Debye]			6.9594

Quadrupole moment

	NUC	ELEC	TOTAL
xx	151404.028944	-152171.234996	-767.206051
yy	72305.109825	-73020.510761	-715.400935
zz	59212.624041	-59934.572512	-721.948471
xy	60666.257490	-60703.679696	-37.422207
xz	51520.816057	-51560.203062	-39.387005
yz	16475.008867	-16489.746286	-14.737420


1/3 trace	-734.851819
Anisotropy	109.060957

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	-6738.530267202	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