OI_Ternary_4b

Title:	OI_Ternary_4b_5
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96455
Program:	TURBOMOLE 7.0
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_4b_5
N	-5.578306	0.282563	2.338286
C	-4.795377	0.962427	1.445643
C	-3.677170	0.360588	0.877689
C	-3.346712	-0.974800	1.220197
C	-4.206644	-1.654539	2.113115
C	-5.300011	-1.010986	2.662399
O	-6.620162	0.870335	2.899091
H	-5.107610	1.994457	1.241166
H	-3.062148	0.936157	0.171154
H	-3.998384	-2.695220	2.390249
H	-5.988865	-1.480819	3.373551
C	-2.210695	-1.680328	0.737833
C	-1.276319	-2.397518	0.406344
N	0.778861	-0.669619	-2.259797
N	-0.146954	-0.136173	-1.648701
N	-1.000025	0.485034	-1.189091
C	1.258354	-1.972308	-1.805025
H	0.462980	-2.741539	-1.937778
H	1.503294	-1.932519	-0.717712
O	5.852559	-3.694279	-4.543871
N	4.762331	-3.278568	-3.915241
C	4.233950	-2.055927	-4.203574
H	4.775061	-1.483509	-4.965898
C	3.096949	-1.599196	-3.541617
H	2.691172	-0.608644	-3.795487
C	2.479124	-2.402175	-2.570356
C	3.040310	-3.665069	-2.305793
H	2.598650	-4.342859	-1.558935
C	4.177318	-4.083444	-2.981701
H	4.660920	-5.055212	-2.829204
N	-6.782060	1.583494	5.684619
H	-6.597958	1.273540	4.715786
N	-8.546702	-0.788405	4.370470
H	-7.836526	-0.242349	3.856656
N	-9.206176	1.158630	1.772751
H	-8.225156	0.985138	2.051854
N	-7.452429	3.558742	3.096345
H	-6.999222	2.646181	2.920380
N	-2.591126	-3.316888	4.372729
N	3.321095	-5.259917	0.679149
N	-5.409236	-3.259533	-0.581235
N	0.523115	-5.200547	-4.024622
C	-6.600275	2.885171	6.123220
C	-6.846654	2.891059	7.495858
H	-6.793071	3.764125	8.155309
C	-7.171909	1.554178	7.884031
H	-7.417947	1.216249	8.896581
C	-7.117347	0.752430	6.742406
C	-7.297201	-0.751405	6.596632
C	-6.020204	-1.423858	6.033560
C	-4.767130	-0.782928	6.066410
H	-4.699293	0.234362	6.475440
C	-3.616871	-1.403366	5.562243
H	-2.668449	-0.844181	5.533554
C	-3.676960	-2.707971	5.015807
C	-4.933374	-3.366468	5.003484
H	-4.990186	-4.378945	4.573027
C	-6.076218	-2.736946	5.510131
H	-7.048852	-3.255536	5.479430
C	-1.377580	-3.112999	4.768702
H	-1.158424	-2.545088	5.706377
C	-0.201549	-3.584448	4.031521
C	1.089768	-3.276471	4.521842
H	1.190049	-2.719194	5.468086
C	2.232803	-3.656051	3.811499
H	3.232464	-3.400204	4.200284
C	2.120793	-4.349671	2.583285
C	0.825241	-4.676044	2.100684
H	0.749557	-5.232265	1.152339
C	-0.314241	-4.303540	2.811930
H	-1.322632	-4.544236	2.442574
C	3.338736	-4.695867	1.842110
H	4.301288	-4.452562	2.356258
C	4.508428	-5.512040	-0.023266
C	5.609897	-4.622613	-0.046622
H	5.562632	-3.680635	0.523548
C	6.732195	-4.891639	-0.844474
H	7.566752	-4.176150	-0.866575
C	6.802631	-6.050788	-1.641673
C	-8.794514	-1.805039	1.510842
C	4.574658	-6.677025	-0.827765
H	3.715014	-7.365426	-0.823382
C	-7.521894	-1.357688	8.004879
H	-8.436417	-0.934989	8.470653
H	-7.635376	-2.458826	7.934283
C	-8.490691	-1.101500	5.719776
C	-9.641777	-1.833161	6.014940
H	-9.911630	-2.239794	6.995844
C	-10.398974	-1.959255	4.808725
H	-11.354915	-2.482263	4.694464
C	-9.698735	-1.302545	3.796795
C	-9.978912	-1.209070	2.305184
C	5.707092	-6.944862	-1.604143
H	5.747161	-7.858630	-2.219512
C	-7.990908	-2.836686	2.037669
H	-8.213275	-3.229021	3.043050
C	-6.912076	-3.351851	1.308633
H	-6.273100	-4.147078	1.724701
C	-6.572075	-2.811533	0.044738
C	-7.436355	-1.841408	-0.523362
H	-7.257732	-1.487956	-1.551300
C	-8.531513	-1.362388	0.197610
H	-9.212095	-0.626484	-0.259560
C	-4.725963	-2.445453	-1.318947
H	-5.001566	-1.365923	-1.412582
C	-3.535449	-2.861400	-2.053549
C	-3.039432	-4.186447	-1.946400
H	-3.584637	-4.890782	-1.299176
C	-1.893675	-4.563811	-2.635772
H	-1.482993	-5.582919	-2.563354
C	-1.214573	-3.632932	-3.468237
C	-1.714181	-2.314892	-3.582404
H	-1.192119	-1.584351	-4.220319
C	-2.855575	-1.931974	-2.871067
H	-3.225095	-0.897399	-2.942715
C	0.004438	-4.025978	-4.176183
H	0.477545	-3.241961	-4.819013
C	1.654860	-5.597523	-4.734037
C	2.499188	-6.563444	-4.135722
H	2.212135	-6.960047	-3.149195
C	3.681984	-6.967320	-4.762250
H	4.341186	-7.698556	-4.270027
C	4.046919	-6.452168	-6.023744
C	3.160466	-5.556111	-6.656749
H	3.397007	-5.210645	-7.675205
C	1.990614	-5.122399	-6.026777
H	1.303737	-4.442042	-6.554748
C	-11.229168	-2.061404	1.976733
H	-12.120367	-1.677080	2.515878
H	-11.433128	-2.031128	0.886895
C	-10.222858	0.220542	1.840384
C	-11.355564	0.807508	1.274507
H	-12.339219	0.336920	1.167315
C	-10.996062	2.124328	0.849460
H	-11.658389	2.853322	0.369584
C	-9.648778	2.318896	1.160347
C	-8.746864	3.520695	0.922397
C	-9.518183	4.555533	0.066088
H	-8.879814	5.441619	-0.128666
H	-9.808981	4.106030	-0.905616
C	-8.343412	4.170888	2.236440
C	-8.653520	5.415611	2.787573
H	-9.337789	6.157558	2.360366
C	-7.910231	5.546266	4.004264
H	-7.917831	6.408527	4.680750
C	-7.163329	4.378758	4.169972
C	-6.113239	3.992944	5.199714
C	-5.760346	5.237911	6.049085
H	-4.974548	4.985297	6.790242
H	-5.383541	6.049278	5.393034
N	5.997158	-4.517159	-7.272630
H	5.812526	-4.180524	-6.311555
N	7.754613	-2.115075	-6.007744
H	6.995064	-2.563766	-5.467916
N	8.449217	-4.032238	-3.372598
H	7.467101	-3.868483	-3.654978
N	6.719575	-6.440917	-4.659675
H	6.328046	-5.490916	-4.538454
N	1.852639	0.394417	-5.926162
N	-3.993960	2.376532	-2.211135
N	4.543575	0.284379	-1.090824
N	-1.344322	2.272124	2.409787
C	5.823223	-5.828468	-7.682594
C	6.065050	-5.862162	-9.056234
H	6.015290	-6.749217	-9.697166
C	6.379788	-4.531296	-9.473688
H	6.620983	-4.212405	-10.493652
C	6.323330	-3.707451	-8.347997
C	6.507644	-2.202870	-8.220622
C	5.246675	-1.526879	-7.628757
C	3.985033	-2.151658	-7.660912
H	3.900871	-3.160818	-8.087582
C	2.847787	-1.524990	-7.136296
H	1.891430	-2.070742	-7.112927
C	2.929834	-0.230861	-6.566661
C	4.194789	0.409134	-6.549777
H	4.267000	1.412363	-6.101074
C	5.324596	-0.225587	-7.080430
H	6.302530	0.282975	-7.057506
C	0.638667	0.202385	-6.326991
H	0.416236	-0.377148	-7.257012
C	-0.532376	0.700045	-5.602512
C	-1.823901	0.328694	-6.044909
H	-1.928111	-0.290506	-6.951532
C	-2.960538	0.713723	-5.326934
H	-3.960434	0.396844	-5.667424
C	-2.838049	1.483773	-4.147154
C	-1.544964	1.898475	-3.730590
H	-1.469956	2.524676	-2.829283
C	-0.411522	1.508842	-4.441230
H	0.597325	1.808226	-4.118845
C	-4.038377	1.802281	-3.368312
H	-5.010297	1.516431	-3.842706
C	-5.162833	2.596394	-1.472842
C	-6.266951	1.709187	-1.455508
H	-6.224526	0.773188	-2.035287
C	-7.397370	1.986002	-0.672932
H	-8.240488	1.281450	-0.672767
C	-7.474704	3.146394	0.121799
C	7.963281	-1.099703	-3.174805
C	-5.226922	3.751005	-0.653158
H	-4.364289	4.435299	-0.651988
C	6.705835	-1.606739	-9.636085
H	7.608531	-2.037187	-10.117854
H	6.827840	-0.505876	-9.573734
C	7.717424	-1.856783	-7.366720
C	8.896983	-1.182499	-7.686750
H	9.188575	-0.832711	-8.683395
C	9.649015	-1.028416	-6.479792
H	10.623645	-0.537642	-6.380268
C	8.914782	-1.611670	-5.446156
C	9.174671	-1.663841	-3.949689
C	-6.365755	4.023579	0.112474
H	-6.407032	4.937833	0.726570
C	7.074658	-0.168817	-3.748649
H	7.248879	0.175591	-4.779138
C	5.971781	0.309801	-3.031741
H	5.264103	1.021520	-3.485110
C	5.706965	-0.153150	-1.721447
C	6.646770	-1.024936	-1.113682
H	6.518781	-1.317459	-0.059214
C	7.754082	-1.479213	-1.831664
H	8.488431	-2.144414	-1.348823
C	3.939625	-0.479113	-0.240637
H	4.282123	-1.525734	-0.041652
C	2.748530	-0.051802	0.486256
C	2.174734	1.226854	0.265499
H	2.671344	1.898200	-0.451820
C	1.014561	1.598564	0.935348
H	0.547264	2.583009	0.780993
C	0.384156	0.701774	1.838378
C	0.951828	-0.572036	2.056397
H	0.464676	-1.277106	2.747367
C	2.125716	-0.940834	1.392659
H	2.567270	-1.934693	1.569597
C	-0.839399	1.089469	2.537010
H	-1.311255	0.302735	3.177258
C	-2.462107	2.671051	3.138685
C	-3.299472	3.660241	2.569193
H	-3.019164	4.068872	1.586152
C	-4.465238	4.073195	3.220832
H	-5.117046	4.825500	2.752085
C	-4.824171	3.539316	4.476173
C	-3.941340	2.621768	5.082559
H	-4.169721	2.261724	6.097946
C	-2.785718	2.182526	4.429877
H	-2.100406	1.485695	4.937861
C	10.396302	-0.771260	-3.622732
H	11.304301	-1.143517	-4.141951
H	10.588424	-0.772055	-2.530181
C	9.450081	-3.078819	-3.459177
C	10.598828	-3.639733	-2.900736
H	11.575133	-3.150776	-2.809061
C	10.267006	-4.959045	-2.462127
H	10.947440	-5.672009	-1.983558
C	8.920182	-5.180799	-2.757387
C	8.048562	-6.398117	-2.493440
C	8.868292	-7.422136	-1.669239
H	9.769311	-7.743829	-2.232005
H	8.251207	-8.317170	-1.448018
C	7.603618	-7.056018	-3.790556
C	7.854128	-8.331908	-4.298647
H	8.512925	-9.085100	-3.852002
C	7.088654	-8.478762	-5.498206
H	7.052237	-9.365659	-6.140678
C	6.386276	-7.289940	-5.699775
C	5.338058	-6.916474	-6.735737
C	4.980254	-8.176351	-7.561791
H	4.598787	-8.974064	-6.891829
H	5.873242	-8.560071	-8.098562
H	4.195782	-7.932909	-8.307206
H	10.202185	0.271278	-3.948858
H	9.189236	-6.968335	-0.709287
H	5.822474	-1.828623	-10.269515
H	-10.436343	4.890965	0.592065
H	-6.651991	-1.136332	8.656546
H	-6.654829	5.608662	6.592675
H	-11.059534	-3.116564	2.274443
H	-0.455698	-3.027041	0.100562

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
N1	C6	1.362265
N1	O7	1.321151
N1	C2	1.368213
C2	C3	1.391104
C2	H8	1.097445
C3	H9	1.099419
C3	C4	1.417666
C4	C5	1.413800
C4	C12	1.421612
C5	H10	1.096901
C5	C6	1.382506
C6	H11	1.095902
C12	C13	1.223644
C13	H279	1.078527
N14	N15	1.230908
N14	C17	1.460730
N15	N16	1.151030
C17	H19	1.115270
C17	H18	1.114432
C17	C26	1.503594
O20	N21	1.325364
N21	C29	1.364390
N21	C22	1.362782
C22	H23	1.096176
C22	C24	1.392682
C24	H25	1.100136
C24	C26	1.403507
C26	C27	1.407063
C27	C29	1.387327
C27	H28	1.101027
C29	H30	1.096111
N31	C43	1.385561
N31	C48	1.386361
N31	H32	1.033732
N33	C86	1.386288
N33	C91	1.385865
N33	H34	1.032730
N35	H36	1.034600
N35	C136	1.384613
N35	C131	1.385001
N37	C146	1.381550
N37	C141	1.381308
N37	H38	1.033986
N39	C60	1.292695
N39	C55	1.401201
N40	C74	1.402395
N40	C72	1.292649
N41	C104	1.293757
N41	C99	1.394540
N42	C118	1.393451
N42	C116	1.292907
C43	C147	1.522245
C43	C44	1.394588
C44	C46	1.429587
C44	H45	1.095441
C46	C48	1.396097
C46	H47	1.095440
C48	C49	1.521551
C49	C50	1.549182
C49	C83	1.549589
C49	C86	1.521795
C50	C51	1.407858
C50	C58	1.414678
C51	H52	1.098538
C51	C53	1.400794
C53	H54	1.101369
C53	C55	1.415697
C55	C56	1.418572
C56	H57	1.101649
C56	C58	1.399673
C58	H59	1.102676
C60	H61	1.117939
C60	C62	1.465862
C62	C70	1.420280
C62	C63	1.415190
C63	H64	1.102720
C63	C65	1.398283
C65	C67	1.414979
C65	H66	1.102694
C67	C68	1.420521
C67	C72	1.467166
C68	C70	1.393933
C68	H69	1.102029
C70	H71	1.100550
C72	H73	1.118057
C74	C81	1.417320
C74	C75	1.415931
C75	H76	1.102112
C75	C77	1.403031
C77	H78	1.099499
C77	C79	1.408586
C79	C93	1.414561
C79	C257	1.548706
C80	C92	1.545625
C80	C102	1.410564
C80	C95	1.409832
C81	H82	1.101319
C81	C93	1.398896
C83	H276	1.109233
C83	H84	1.109943
C83	H85	1.109219
C86	C87	1.395510
C87	H88	1.095602
C87	C89	1.429756
C89	H90	1.095635
C89	C91	1.394850
C91	C92	1.520573
C92	C131	1.522937
C92	C128	1.548384
C93	H94	1.102386
C95	C97	1.400274
C95	H96	1.101891
C97	H98	1.101721
C97	C99	1.415970
C99	C100	1.418049
C100	C102	1.395934
C100	H101	1.101585
C102	H103	1.101704
C104	H105	1.118083
C104	C106	1.459443
C106	C107	1.418895
C106	C114	1.412232
C107	H108	1.101016
C107	C109	1.389387
C109	H110	1.101129
C109	C111	1.421519
C111	C112	1.414168
C111	C116	1.463441
C112	H113	1.101442
C112	C114	1.398359
C114	H115	1.100919
C116	H117	1.118813
C118	C126	1.417621
C118	C119	1.415582
C119	C121	1.398091
C119	H120	1.101331
C121	C123	1.410647
C121	H122	1.100699
C123	C267	1.545818
C123	C124	1.410465
C124	C126	1.397685
C124	H125	1.101159
C126	H127	1.101562
C128	H130	1.109173
C128	H278	1.109400
C128	H129	1.110234
C131	C132	1.395625
C132	C134	1.429657
C132	H133	1.095684
C134	H135	1.095624
C134	C136	1.396309
C136	C137	1.521312
C137	C199	1.549016
C137	C138	1.548899
C137	C141	1.520603
C138	H139	1.109321
C138	H140	1.109426
C138	H275	1.110038
C141	C142	1.396155
C142	H143	1.096000
C142	C144	1.431743
C144	C146	1.395850
C144	H145	1.095986
C146	C147	1.520497
C147	C243	1.546280
C147	C148	1.547873
C148	H150	1.109370
C148	H149	1.109327
C148	H277	1.110426
N151	C163	1.384867
N151	C168	1.385074
N151	H152	1.034929
N153	C211	1.383759
N153	H154	1.034240
N153	C206	1.383805
N155	H156	1.034942
N155	C256	1.385455
N155	C251	1.385003
N157	H158	1.034645
N157	C261	1.383925
N157	C266	1.383379
N159	C180	1.292776
N159	C175	1.400556
N160	C194	1.399885
N160	C192	1.292592
N161	C219	1.393769
N161	C224	1.292476
N162	C236	1.292209
N162	C238	1.392795
C163	C164	1.395171
C163	C267	1.521736
C164	C166	1.429872
C164	H165	1.095507
C166	C168	1.396098
C166	H167	1.095533
C168	C169	1.521170
C169	C203	1.548608
C169	C206	1.520689
C169	C170	1.548324
C170	C171	1.408234
C170	C178	1.414248
C171	C173	1.400450
C171	H172	1.098879
C173	H174	1.101368
C173	C175	1.416329
C175	C176	1.417741
C176	C178	1.400331
C176	H177	1.101371
C178	H179	1.102505
C180	H181	1.118156
C180	C182	1.464199
C182	C190	1.420328
C182	C183	1.414798
C183	H184	1.102829
C183	C185	1.398456
C185	C187	1.414165
C185	H186	1.102786
C187	C188	1.420413
C187	C192	1.465889
C188	H189	1.100048
C188	C190	1.393382
C190	H191	1.100607
C192	H193	1.118655
C194	C195	1.416515
C194	C201	1.417433
C195	H196	1.101834
C195	C197	1.402461
C197	C199	1.408576
C197	H198	1.098746
C199	C213	1.413969
C200	C222	1.411318
C200	C215	1.409076
C200	C212	1.544721
C201	C213	1.399082
C201	H202	1.101088
C203	H204	1.110067
C203	H205	1.109356
C203	H274	1.109411
C206	C207	1.395864
C207	H208	1.095755
C207	C209	1.430399
C209	H210	1.095750
C209	C211	1.395595
C211	C212	1.519763
C212	C251	1.522700
C212	C248	1.547896
C213	H214	1.102125
C215	C217	1.399776
C215	H216	1.100399
C217	C219	1.414680
C217	H218	1.101315
C219	C220	1.418669
C220	H221	1.101750
C220	C222	1.395709
C222	H223	1.102224
C224	H225	1.119069
C224	C226	1.459341
C226	C227	1.418780
C226	C234	1.414158
C227	H228	1.100851
C227	C229	1.390276
C229	H230	1.100602
C229	C231	1.420248
C231	C232	1.411516
C231	C236	1.461328
C232	C234	1.398060
C232	H233	1.100855
C234	H235	1.101831
C236	H237	1.118712
C238	C246	1.417941
C238	C239	1.415627
C239	C241	1.397918
C239	H240	1.100873
C241	C243	1.410582
C241	H242	1.100246
C243	C244	1.410315
C244	H245	1.101272
C244	C246	1.397995
C246	H247	1.101487
C248	H250	1.109314
C248	H272	1.109471
C248	H249	1.110237
C251	C252	1.395027
C252	C254	1.429359
C252	H253	1.095744
C254	H255	1.095599
C254	C256	1.396528
C256	C257	1.520280
C257	C258	1.549154
C257	C261	1.520960
C258	H259	1.109968
C258	H260	1.109422
C258	H273	1.109255
C261	C262	1.395997
C262	C264	1.430544
C262	H263	1.095812
C264	C266	1.395443
C264	H265	1.095757
C266	C267	1.520348
C267	C268	1.548445
C268	H271	1.109191
C268	H269	1.109374
C268	H270	1.110312

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-818.896288	818.929003	0.032715
y	-3087.865845	3087.309480	-0.556365
z	-1694.527384	1694.998352	0.470968
μ [Debye]			1.8546

Quadrupole moment

	NUC	ELEC	TOTAL
xx	146021.308498	-146811.759215	-790.450717
yy	50323.351223	-51045.134871	-721.783647
zz	76316.730523	-77028.253141	-711.522618
xy	-42062.385729	42089.325018	26.939289
xz	-68649.874893	68712.504139	62.629246
yz	27023.733175	-27055.193135	-31.459961


1/3 trace	-741.252327
Anisotropy	149.795462

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	-6738.468081289	Eh
Empirical dispersive energy correction	-0.968531493

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