OI_Ternary_4c

Title:	OI_Ternary_4c_5
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96454
Program:	TURBOMOLE 7.0
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_Ternary_4c_5
N	-5.259805	1.819100	3.183093
C	-4.236821	2.644772	2.821685
C	-3.120511	2.142760	2.166390
C	-3.042872	0.760858	1.875687
C	-4.132145	-0.059785	2.251997
C	-5.227973	0.488359	2.893455
O	-6.306792	2.312208	3.816894
H	-4.377949	3.704872	3.069032
H	-2.316043	2.841154	1.896684
H	-4.122805	-1.135937	2.029828
H	-6.099758	-0.092327	3.219296
C	-1.916018	0.137603	1.277794
C	-0.993107	-0.547832	0.858919
N	0.006064	-0.364501	-2.590937
N	-1.212173	-0.234703	-2.460689
N	-2.364034	-0.190435	-2.448387
C	1.825259	-0.654988	-0.924690
H	1.272085	-1.545375	-0.558140
H	2.228578	-0.138575	-0.022333
O	6.380380	-2.424024	-3.679329
N	5.283458	-2.014847	-3.063221
C	4.797429	-0.770744	-3.318075
H	5.380007	-0.172735	-4.029319
C	3.663048	-0.313680	-2.661606
H	3.329669	0.710812	-2.879874
C	2.991245	-1.138400	-1.742903
C	3.500864	-2.434834	-1.546138
H	2.987658	-3.148997	-0.888700
C	4.652226	-2.851942	-2.197274
H	5.097708	-3.848589	-2.087705
N	-6.425275	3.058152	6.521840
H	-6.248895	2.794736	5.537539
N	-8.169417	0.599536	5.161122
H	-7.459756	1.113477	4.614351
N	-8.856447	2.485012	2.629624
H	-7.906875	2.341034	3.011882
N	-7.155251	4.980771	4.014268
H	-6.668410	4.080008	3.874520
N	-2.092577	-1.541850	4.587754
N	3.850788	-4.196552	1.342261
N	-5.289666	-2.475561	0.520664
N	0.957545	-4.043089	-2.831164
C	-6.330344	4.342088	7.031943
C	-6.528394	4.244382	8.410187
H	-6.521753	5.077637	9.121625
C	-6.733120	2.863833	8.724556
H	-6.920246	2.446737	9.720274
C	-6.656461	2.141439	7.532147
C	-6.757008	0.644835	7.268060
C	-5.518448	0.121832	6.498490
C	-4.277889	0.789082	6.565020
H	-4.208494	1.720012	7.145258
C	-3.136372	0.276439	5.939633
H	-2.179513	0.811121	6.043447
C	-3.187143	-0.950288	5.230068
C	-4.421834	-1.644821	5.203160
H	-4.457382	-2.609999	4.674223
C	-5.564919	-1.109236	5.807898
H	-6.518170	-1.658643	5.760420
C	-1.081963	-0.837263	4.197953
H	-1.062673	0.276916	4.289607
C	0.110763	-1.423108	3.581740
C	1.189561	-0.576059	3.236677
H	1.121185	0.504518	3.439667
C	2.332300	-1.098405	2.628029
H	3.168289	-0.429497	2.369685
C	2.432248	-2.478480	2.333416
C	1.345660	-3.329138	2.672169
H	1.430381	-4.401055	2.433433
C	0.207936	-2.810048	3.290704
H	-0.643646	-3.454613	3.559378
C	3.640976	-2.961384	1.665549
H	4.372820	-2.158935	1.395990
C	5.029542	-4.537934	0.664973
C	6.267318	-3.864936	0.832886
H	6.376718	-3.104877	1.623231
C	7.360556	-4.172077	0.015791
H	8.320729	-3.652098	0.164637
C	7.267544	-5.141358	-1.005918
C	-8.594789	-0.602953	2.416443
C	4.973617	-5.597551	-0.273551
H	4.028696	-6.153890	-0.371264
C	-6.778794	-0.095237	8.629121
H	-7.653045	0.224172	9.234189
H	-6.842360	-1.190570	8.466178
C	-8.025641	0.297820	6.502699
C	-9.178499	-0.384791	6.892553
H	-9.391151	-0.770554	7.896001
C	-10.025539	-0.493830	5.744155
H	-11.003257	-0.987040	5.704522
C	-9.374845	0.123320	4.673682
C	-9.711512	0.145094	3.188928
C	6.066212	-5.875927	-1.107308
H	5.987031	-6.667229	-1.869525
C	-7.950622	-1.722774	2.990730
H	-8.265320	-2.059876	3.991524
C	-6.896764	-2.369675	2.335159
H	-6.369098	-3.212102	2.808820
C	-6.460665	-1.929614	1.060970
C	-7.146084	-0.846230	0.457528
H	-6.800990	-0.460964	-0.515281
C	-8.196540	-0.202049	1.125792
H	-8.709428	0.647616	0.648596
C	-5.136369	-2.596861	-0.756272
H	-5.983537	-2.410342	-1.460987
C	-3.862625	-2.948461	-1.384333
C	-2.677867	-3.158802	-0.629328
H	-2.737366	-3.100490	0.468371
C	-1.469196	-3.420174	-1.270882
H	-0.544090	-3.595733	-0.698441
C	-1.400938	-3.463225	-2.688100
C	-2.582486	-3.262197	-3.436924
H	-2.535506	-3.297022	-4.538054
C	-3.797955	-3.017038	-2.793884
H	-4.712788	-2.849548	-3.386149
C	-0.153182	-3.725805	-3.407162
H	-0.226732	-3.680977	-4.521564
C	2.085148	-4.274858	-3.632349
C	2.885892	-5.408626	-3.358283
H	2.592228	-6.070770	-2.529003
C	4.004984	-5.692502	-4.144469
H	4.606683	-6.591108	-3.933481
C	4.391762	-4.849516	-5.211408
C	3.611532	-3.703144	-5.456113
H	3.900425	-3.018046	-6.265429
C	2.475118	-3.413749	-4.683960
H	1.902373	-2.489210	-4.863392
C	-11.025123	-0.641775	2.961860
H	-11.868105	-0.159067	3.499581
H	-11.264922	-0.679192	1.879555
C	-9.880973	1.553052	2.636111
C	-10.949825	2.124503	1.942768
H	-11.923565	1.656036	1.761945
C	-10.543500	3.424077	1.507899
H	-11.153851	4.138048	0.943913
C	-9.231987	3.626368	1.942181
C	-8.311129	4.826019	1.772519
C	-8.995845	5.833314	0.815169
H	-8.349002	6.721962	0.667453
H	-9.179428	5.357652	-0.170357
C	-8.041906	5.518115	3.102789
C	-8.461305	6.746000	3.618278
H	-9.168324	7.437304	3.145170
C	-7.790437	6.940786	4.868877
H	-7.887644	7.809767	5.529582
C	-6.976041	5.827809	5.091177
C	-5.940980	5.533915	6.167370
C	-5.781662	6.781074	7.068936
H	-5.001084	6.600802	7.836354
H	-5.480966	7.657468	6.458398
N	6.465460	-2.885171	-6.434619
H	6.366071	-2.644749	-5.433020
N	8.270518	-0.728313	-4.884355
H	7.475778	-1.220242	-4.441195
N	8.845892	-2.962605	-2.475170
H	7.880417	-2.791931	-2.806010
N	7.079179	-5.133470	-4.045570
H	6.719592	-4.197787	-3.792984
N	2.623194	2.069876	-4.741501
N	-3.261509	3.784035	-0.884507
N	4.643064	1.580962	-0.248512
N	-1.027772	4.294746	3.368715
C	6.102413	-4.113096	-6.959008
C	6.294021	-4.035486	-8.340189
H	6.114642	-4.839225	-9.062661
C	6.774603	-2.722207	-8.639331
H	7.020606	-2.333609	-9.633873
C	6.869163	-2.018912	-7.436509
C	7.189348	-0.553966	-7.174546
C	5.946221	0.169956	-6.595568
C	4.644377	-0.335854	-6.787294
H	4.513569	-1.256887	-7.376183
C	3.528359	0.294511	-6.221469
H	2.535120	-0.171259	-6.322399
C	3.676890	1.475686	-5.452163
C	4.978726	2.012366	-5.300604
H	5.097455	2.932259	-4.707667
C	6.087196	1.373801	-5.869095
H	7.096666	1.790877	-5.723693
C	1.410569	2.015816	-5.185136
H	1.177238	1.591357	-6.192111
C	0.250864	2.453804	-4.407776
C	-1.039573	2.119214	-4.879402
H	-1.142116	1.599130	-5.846307
C	-2.172186	2.407742	-4.115946
H	-3.172055	2.119811	-4.478755
C	-2.047602	3.035320	-2.855125
C	-0.758098	3.415488	-2.401435
H	-0.681175	3.931868	-1.431096
C	0.372946	3.138249	-3.169125
H	1.378974	3.432787	-2.830857
C	-3.259698	3.261700	-2.066036
H	-4.214303	2.972764	-2.570030
C	-4.482077	3.950665	-0.215353
C	-5.519439	2.987489	-0.220332
H	-5.359667	2.018106	-0.720586
C	-6.731196	3.240861	0.441542
H	-7.523340	2.478760	0.424306
C	-6.953211	4.450574	1.128066
C	8.173055	-0.004255	-2.023825
C	-4.681486	5.144125	0.518382
H	-3.867042	5.884486	0.538987
C	7.527443	0.132820	-8.519699
H	8.414570	-0.343121	-8.987537
H	7.743414	1.208715	-8.356838
C	8.358114	-0.368986	-6.216650
C	9.583019	0.283988	-6.377227
H	9.970131	0.705169	-7.312128
C	10.230775	0.316698	-5.100400
H	11.207163	0.762554	-4.878028
C	9.388615	-0.317568	-4.185341
C	9.486038	-0.507470	-2.676347
C	-5.897053	5.389675	1.161339
H	-6.043566	6.335209	1.707596
C	7.555241	1.171053	-2.509850
H	8.000112	1.685040	-3.376222
C	6.389852	1.678096	-1.927556
H	5.907393	2.585228	-2.321409
C	5.811225	1.039521	-0.805078
C	6.420965	-0.138476	-0.316154
H	5.954416	-0.685806	0.519206
C	7.581026	-0.645607	-0.918514
H	8.027089	-1.569326	-0.527063
C	4.538985	1.655966	1.037161
H	5.384617	1.348598	1.700784
C	3.364023	2.191803	1.727414
C	2.196827	2.609520	1.034437
H	2.179210	2.515757	-0.062697
C	1.114641	3.145564	1.729705
H	0.206667	3.479015	1.202062
C	1.166345	3.289812	3.142648
C	2.325086	2.862699	3.832042
H	2.370399	2.964810	4.929132
C	3.406773	2.319844	3.134942
H	4.308246	1.994188	3.680357
C	0.057751	3.854467	3.912941
H	0.210766	3.886484	5.019626
C	-2.120981	4.682179	4.152775
C	-3.000233	5.674313	3.654123
H	-2.733260	6.185070	2.716503
C	-4.197682	5.965298	4.317182
H	-4.886263	6.717817	3.900826
C	-4.572394	5.271423	5.489416
C	-3.662411	4.335695	6.019975
H	-3.921239	3.812806	6.952839
C	-2.462173	4.036538	5.365946
H	-1.813685	3.238775	5.761182
C	10.632634	0.380948	-2.133862
H	11.602786	0.083559	-2.584158
H	10.707200	0.276445	-1.031767
C	9.779637	-1.955672	-2.309394
C	10.920258	-2.546976	-1.762218
H	11.857610	-2.035433	-1.516350
C	10.645820	-3.940370	-1.588443
H	11.330314	-4.689274	-1.174348
C	9.342827	-4.176406	-2.032804
C	8.473152	-5.423218	-1.940350
C	9.296387	-6.564296	-1.296760
H	10.184813	-6.802536	-1.918743
H	8.672905	-7.476911	-1.201089
C	7.973411	-5.882366	-3.302389
C	8.171459	-7.077835	-3.997638
H	8.822338	-7.902887	-3.686811
C	7.363856	-7.034563	-5.179324
H	7.280227	-7.820785	-5.938517
C	6.688743	-5.813064	-5.183509
C	5.598805	-5.259455	-6.093389
C	5.107585	-6.392795	-7.028544
H	4.721180	-7.244391	-6.431640
H	5.938107	-6.759422	-7.667540
H	4.293415	-6.019732	-7.683625
H	10.442787	1.445996	-2.380716
H	9.638474	-6.265121	-0.284993
H	6.667974	0.050520	-9.216341
H	-9.967128	6.170743	1.232976
H	-5.852874	0.127292	9.198118
H	-6.738203	7.016803	7.581645
H	-10.914708	-1.682212	3.330170
H	-0.175315	-1.170595	0.532681
C	0.869546	0.320669	-1.612869
H	0.251583	0.844145	-0.853139
H	1.442553	1.103638	-2.153077

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	O7	1.319485
N1	C2	1.363394
N1	C6	1.362269
C2	C3	1.388371
C2	H8	1.097684
C3	H9	1.098937
C3	C4	1.414280
C4	C12	1.419763
C4	C5	1.414772
C5	C6	1.383029
C5	H10	1.098885
C6	H11	1.096985
C12	C13	1.223536
C13	H279	1.078447
N14	N15	1.232036
N14	C280	1.473661
N15	N16	1.152777
C17	H19	1.115166
C17	C280	1.529341
C17	C26	1.504221
C17	H18	1.110473
O20	N21	1.322971
N21	C29	1.359796
N21	C22	1.359768
C22	H23	1.096758
C22	C24	1.388048
C24	H25	1.099257
C24	C26	1.405524
C26	C27	1.406830
C27	C29	1.386936
C27	H28	1.098014
C29	H30	1.097162
N31	C43	1.384813
N31	C48	1.383665
N31	H32	1.034093
N33	C86	1.382582
N33	C91	1.384715
N33	H34	1.032817
N35	C136	1.384306
N35	H36	1.033701
N35	C131	1.385007
N37	C141	1.380468
N37	C146	1.381782
N37	H38	1.033401
N39	C60	1.292180
N39	C55	1.400210
N40	C74	1.401685
N40	C72	1.293900
N41	C99	1.400439
N41	C104	1.291812
N42	C118	1.402534
N42	C116	1.290796
C43	C147	1.523005
C43	C44	1.395825
C44	C46	1.430614
C44	H45	1.095673
C46	C48	1.396269
C46	H47	1.095647
C48	C49	1.523048
C49	C50	1.549129
C49	C83	1.549409
C49	C86	1.521717
C50	C51	1.410190
C50	C58	1.412305
C51	C53	1.398919
C51	H52	1.099146
C53	H54	1.101018
C53	C55	1.418069
C55	C56	1.416884
C56	C58	1.399716
C56	H57	1.101184
C58	H59	1.101268
C60	H61	1.118110
C60	C62	1.464762
C62	C70	1.420474
C62	C63	1.414344
C63	C65	1.396119
C63	H64	1.101601
C65	H66	1.101389
C65	C67	1.414706
C67	C68	1.420932
C67	C72	1.462964
C68	C70	1.395154
C68	H69	1.101444
C70	H71	1.101291
C72	H73	1.119010
C74	C75	1.418877
C74	C81	1.416596
C75	C77	1.398981
C75	H76	1.101954
C77	H78	1.102028
C77	C79	1.411398
C79	C257	1.551161
C79	C93	1.411761
C80	C102	1.408938
C80	C95	1.413774
C80	C92	1.550282
C81	H82	1.100880
C81	C93	1.402287
C83	H84	1.110155
C83	H85	1.109209
C83	H276	1.109326
C86	C87	1.395359
C87	H88	1.095875
C87	C89	1.431149
C89	H90	1.095791
C89	C91	1.396492
C91	C92	1.522601
C92	C128	1.547998
C92	C131	1.522061
C93	H94	1.101546
C95	H96	1.101935
C95	C97	1.399596
C97	C99	1.416825
C97	H98	1.101122
C99	C100	1.416920
C100	H101	1.101761
C100	C102	1.401785
C102	H103	1.101227
C104	H105	1.117635
C104	C106	1.463048
C106	C114	1.412699
C106	C107	1.420537
C107	H108	1.100856
C107	C109	1.393124
C109	C111	1.419514
C109	H110	1.101966
C111	C112	1.413224
C111	C116	1.463863
C112	C114	1.396771
C112	H113	1.102682
C114	H115	1.102610
C116	H117	1.117727
C118	C126	1.414027
C118	C119	1.414826
C119	C121	1.396797
C119	H120	1.101081
C121	H122	1.101840
C121	C123	1.413712
C123	C267	1.550127
C123	C124	1.408122
C124	C126	1.404068
C124	H125	1.099004
C126	H127	1.102272
C128	H278	1.109212
C128	H129	1.110302
C128	H130	1.109183
C131	C132	1.396326
C132	H133	1.095595
C132	C134	1.429371
C134	H135	1.095611
C134	C136	1.396277
C136	C137	1.521817
C137	C141	1.523515
C137	C199	1.549264
C137	C138	1.549193
C138	H139	1.109017
C138	H140	1.109603
C138	H275	1.109870
C141	C142	1.396183
C142	C144	1.432482
C142	H143	1.096178
C144	C146	1.396917
C144	H145	1.095950
C146	C147	1.521814
C147	C243	1.549693
C147	C148	1.547129
C148	H150	1.109612
C148	H149	1.109382
C148	H277	1.110590
N151	C163	1.383686
N151	H152	1.034833
N151	C168	1.384618
N153	C211	1.381113
N153	H154	1.034406
N153	C206	1.382678
N155	C251	1.383212
N155	C256	1.384176
N155	H156	1.034759
N157	H158	1.033733
N157	C261	1.383045
N157	C266	1.381736
N159	C175	1.402989
N159	C180	1.292359
N160	C192	1.291839
N160	C194	1.401898
N161	C224	1.292058
N161	C219	1.402684
N162	C238	1.399986
N162	C236	1.291661
C163	C164	1.396567
C163	C267	1.522187
C164	C166	1.430086
C164	H165	1.095509
C166	C168	1.396548
C166	H167	1.095737
C168	C169	1.522238
C169	C203	1.547715
C169	C206	1.522431
C169	C170	1.550690
C170	C178	1.413111
C170	C171	1.409752
C171	H172	1.101001
C171	C173	1.401076
C173	C175	1.417416
C173	H174	1.101660
C175	C176	1.416252
C176	C178	1.399876
C176	H177	1.100852
C178	H179	1.101873
C180	H181	1.117411
C180	C182	1.463228
C182	C190	1.420431
C182	C183	1.414076
C183	C185	1.396039
C183	H184	1.102682
C185	C187	1.413876
C185	H186	1.101941
C187	C192	1.463927
C187	C188	1.418866
C188	H189	1.101873
C188	C190	1.394801
C190	H191	1.101485
C192	H193	1.117482
C194	C201	1.415089
C194	C195	1.415575
C195	H196	1.102491
C195	C197	1.403791
C197	H198	1.099359
C197	C199	1.408550
C199	C213	1.413679
C200	C222	1.408383
C200	C215	1.413953
C200	C212	1.550140
C201	H202	1.100853
C201	C213	1.396886
C203	H205	1.109377
C203	H274	1.109402
C203	H204	1.110128
C206	C207	1.397338
C207	H208	1.096034
C207	C209	1.432112
C209	H210	1.096162
C209	C211	1.396015
C211	C212	1.524014
C212	C248	1.548631
C212	C251	1.522545
C213	H214	1.101770
C215	C217	1.397960
C215	H216	1.101223
C217	H218	1.100352
C217	C219	1.415113
C219	C220	1.413686
C220	C222	1.402056
C220	H221	1.102299
C222	H223	1.097936
C224	C226	1.464277
C224	H225	1.118018
C226	C234	1.413986
C226	C227	1.420229
C227	H228	1.101274
C227	C229	1.393509
C229	H230	1.101823
C229	C231	1.421228
C231	C232	1.414344
C231	C236	1.463273
C232	H233	1.102763
C232	C234	1.396670
C234	H235	1.102806
C236	H237	1.117671
C238	C239	1.416357
C238	C246	1.415996
C239	C241	1.399358
C239	H240	1.100581
C241	C243	1.412800
C241	H242	1.101717
C243	C244	1.408954
C244	H245	1.100291
C244	C246	1.399221
C246	H247	1.101442
C248	H249	1.110136
C248	H250	1.109547
C248	H272	1.109642
C251	C252	1.396445
C252	H253	1.095790
C252	C254	1.430754
C254	C256	1.396769
C254	H255	1.095839
C256	C257	1.522965
C257	C258	1.547250
C257	C261	1.521745
C258	H260	1.109391
C258	H259	1.110371
C258	H273	1.109145
C261	C262	1.397047
C262	H263	1.095886
C262	C264	1.431948
C264	H265	1.096135
C264	C266	1.395655
C266	C267	1.523920
C267	C268	1.549281
C268	H270	1.110180
C268	H271	1.109585
C268	H269	1.109423
C280	H281	1.110448
C280	H282	1.110497

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-18.090840	17.918247	-0.172593
y	-115.652555	116.425432	0.772877
z	-7.584183	7.378932	-0.205251
μ [Debye]			2.0794

Quadrupole moment

	NUC	ELEC	TOTAL
xx	147587.725421	-148386.806762	-799.081341
yy	45267.062172	-45993.299068	-726.236896
zz	70653.690838	-71378.773771	-725.082933
xy	-43439.223901	43484.032537	44.808636
xz	-69823.457165	69895.221577	71.764413
yz	25850.391600	-25864.084622	-13.693022


1/3 trace	-750.133724
Anisotropy	165.614117

Orbitals specifications


Serial	1
Label	a
Occupied orbitals	566
Secondary orbitals	1978
Number of basis functions	2544

Frontier orbitals

All Homo/Lumo range:

Final results


Total energy b-p	-6777.748943391	Eh
Empirical dispersive energy correction	-0.974232280

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