EM_6a(AE)

Title:	EM_6a(AE)_TI1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/113886
Program:	TURBOMOLE 7.8.1
Author:	Aragay, Gemma: Ballester, Pablo
Formula:	C145H111N17O2
Calculation type:	Geometry optimization
Method(s):	DFT (b-p, ri-j, gridsize:m3)

ATOM INFO

Atomic coordinates [Å] (optimized)

275
EM_6a(AE)_TI1
C	-9.855858	2.887979	0.851631
C	-10.888593	3.684834	0.356660
C	-10.924255	3.523747	-1.059857
C	-9.912615	2.630714	-1.414218
N	-9.281732	2.248330	-0.238421
C	-9.361502	2.714668	2.284797
H	-11.551751	4.323114	0.951228
H	-11.617392	4.018959	-1.749142
C	-9.464092	2.162679	-2.796765
C	-9.816206	0.696268	-3.032712
C	-10.727077	0.145925	-3.934849
C	-10.703376	-1.269531	-3.773605
C	-9.778147	-1.571746	-2.774266
N	-9.255040	-0.363709	-2.330560
H	-11.355009	0.703426	-4.638333
H	-11.308707	-1.991941	-4.331999
C	-9.756438	1.352674	2.847686
C	-10.653466	1.043461	3.870453
C	-10.662737	-0.373129	4.030666
C	-9.771036	-0.914610	3.104518
N	-9.235609	0.149231	2.390737
H	-11.248705	1.761509	4.445303
H	-11.265293	-0.937100	4.751152
C	-9.830908	-3.102639	-0.773297
C	-10.857564	-3.892724	-0.256216
C	-10.857392	-3.737994	1.160869
C	-9.830452	-2.855002	1.495478
N	-9.225457	-2.470897	0.304871
C	-9.368768	-2.933228	-2.218729
H	-11.540050	-4.523102	-0.836958
C	-9.380991	-2.371513	2.871912
C	-10.022129	3.812539	3.164702
C	-10.205555	3.013690	-3.864919
C	-10.053484	-4.031434	-3.079782
C	-7.387735	3.641846	-2.486921
C	-7.955380	2.450466	-2.997662
C	-7.125156	1.602241	-3.758823
C	-5.774969	1.909514	-3.981698
C	-5.203264	3.093044	-3.449887
C	-6.040389	3.954483	-2.695887
H	-8.022828	4.328985	-1.903622
H	-7.544498	0.673752	-4.176637
H	-5.141061	1.195689	-4.532267
H	-5.601130	4.874564	-2.278110
C	-7.118772	-1.769621	3.954175
C	-7.862911	-2.592337	3.080998
C	-7.198364	-3.683891	2.477021
C	-5.833517	-3.909420	2.688606
C	-5.082804	-3.067857	3.547770
C	-5.756913	-1.999258	4.191509
H	-7.622390	-0.924789	4.451211
H	-7.765078	-4.355919	1.812969
H	-5.312550	-4.739605	2.185818
N	-3.702615	-3.272553	3.619852
H	-5.193565	-1.307706	4.839364
N	-3.844129	3.407512	-3.540446
C	-3.128205	3.058083	-4.558783
C	-2.998578	-2.989605	4.666111
C	0.525123	-3.560351	3.422864
C	-0.863369	-3.576045	3.497137
C	-1.534778	-3.063460	4.637407
C	-0.762259	-2.572969	5.717738
C	0.634150	-2.540388	5.645353
C	1.305262	-3.015561	4.485842
H	1.040434	-3.950288	2.531078
H	-1.472458	-3.975802	2.671183
H	-1.271369	-2.189616	6.619037
H	1.226403	-2.135622	6.480992
C	-0.905759	2.626611	-5.608601
C	-1.673074	3.216677	-4.575711
C	-0.999330	3.886815	-3.523193
C	0.390545	3.917455	-3.476198
C	1.166087	3.259075	-4.475415
C	0.490579	2.637593	-5.560126
H	-1.419298	2.118521	-6.443017
H	-1.606981	4.362159	-2.737225
H	0.911400	4.423327	-2.647955
C	2.577606	3.179706	-4.337127
H	1.080412	2.142888	-6.347350
C	2.715266	-2.925646	4.336313
C	-7.045424	2.298127	3.345738
C	-7.836004	2.958807	2.381249
C	-7.209249	3.932110	1.569601
C	-5.844696	4.212764	1.696055
C	-5.053811	3.549778	2.666944
C	-5.681647	2.582347	3.491089
H	-7.512579	1.540285	3.994085
H	-7.809271	4.471752	0.819278
H	-5.357919	4.960463	1.049520
H	-5.086137	2.015118	4.224740
C	-7.217008	-4.174476	-1.559952
C	-7.847250	-3.183276	-2.346707
C	-7.067662	-2.518102	-3.315904
C	-5.708520	-2.811737	-3.486632
C	-5.075890	-3.797613	-2.687698
C	-5.858586	-4.467452	-1.714035
H	-7.811491	-4.722323	-0.810735
H	-7.540026	-1.752285	-3.951447
H	-5.117743	-2.240456	-4.220945
N	-3.713512	-4.093927	-2.750182
H	-5.366502	-5.229381	-1.088447
N	-3.684629	3.834958	2.706526
C	-2.994945	3.735904	3.795705
C	-3.030816	-3.974333	-3.840410
C	0.565455	-3.786298	-4.997396
C	-0.832048	-3.802398	-5.018520
C	-1.571995	-4.105599	-3.850690
C	-0.871558	-4.457575	-2.669273
C	0.518708	-4.459419	-2.643814
C	1.266710	-4.089240	-3.799721
H	1.134671	-3.515036	-5.900254
H	-1.367867	-3.541297	-5.947469
H	-1.461661	-4.699671	-1.771647
H	1.060620	-4.712028	-1.718930
C	-0.780200	3.518018	4.936374
C	-1.536912	3.885433	3.797300
C	-0.849152	4.333725	2.639650
C	0.541998	4.359672	2.603629
C	1.307557	3.921932	3.725827
C	0.617797	3.525929	4.904162
H	-1.302795	3.191650	5.852046
H	-1.447351	4.653171	1.771559
H	1.070969	4.699730	1.699329
C	2.722074	3.840595	3.621231
H	1.197362	3.209097	5.785363
C	2.679535	-3.966846	-3.707972
C	9.946787	-1.380454	-2.882460
C	10.951725	-1.026088	-3.782884
C	10.926427	0.391172	-3.930155
C	9.906573	0.887776	-3.118060
N	9.328182	-0.203090	-2.482114
C	9.511425	-2.766840	-2.415503
H	11.635574	-1.715295	-4.290663
H	11.588352	0.985341	-4.569766
C	9.437351	2.327216	-2.929108
C	9.842934	2.869671	-1.562042
C	10.748229	3.884769	-1.251974
C	10.777839	4.026363	0.164901
C	9.890612	3.096445	0.707535
N	9.334242	2.399280	-0.358143
H	11.336292	4.466643	-1.969965
H	11.393146	4.736424	0.727945
C	9.896248	-3.019515	-0.960687
C	10.806960	-3.940245	-0.441955
C	10.808720	-3.803009	0.975478
C	9.898892	-2.799432	1.310085
N	9.357041	-2.331395	0.119010
H	11.416850	-4.641525	-1.021572
H	11.422386	-4.378674	1.676825
C	10.019858	1.457084	2.625170
C	11.054713	1.114668	3.495970
C	11.053180	-0.303534	3.640414
C	10.017402	-0.811596	2.856322
N	9.405855	0.272107	2.240665
C	9.551821	2.837342	2.172467
H	11.743004	1.812586	3.985609
C	9.542069	-2.251889	2.688590
C	10.235458	-3.825237	-3.295354
C	10.117176	3.205738	-4.017672
C	10.284897	3.906215	3.032039
C	7.273251	1.668604	-4.152486
C	7.917045	2.466431	-3.179962
C	7.165407	3.483964	-2.553552
C	5.817191	3.688949	-2.865965
C	5.167697	2.878363	-3.834260
C	5.927895	1.866741	-4.480204
H	7.849914	0.885862	-4.671031
H	7.658955	4.138005	-1.816915
H	5.246187	4.486561	-2.365035
H	5.442644	1.236703	-5.242540
C	7.206537	-3.308063	2.352590
C	8.031893	-2.367395	3.003791
C	7.470023	-1.606126	4.054723
C	6.134230	-1.764558	4.434732
C	5.297505	-2.693443	3.759483
C	5.863593	-3.468683	2.713275
H	7.631809	-3.932222	1.550939
H	8.105915	-0.882260	4.589986
H	5.715941	-1.166126	5.259893
C	3.921112	-2.826310	4.093898
H	5.232858	-4.202568	2.187423
C	3.786714	3.056767	-4.124905
C	7.233401	-3.835069	-1.837821
C	8.000353	-2.987524	-2.665462
C	7.381520	-2.445894	-3.815315
C	6.045088	-2.723530	-4.122408
C	5.266917	-3.556419	-3.273546
C	5.892608	-4.113830	-2.126981
H	7.706242	-4.294320	-0.955210
H	7.972570	-1.802723	-4.487585
H	5.581710	-2.293981	-5.024734
H	5.307414	-4.771906	-1.465492
C	7.479022	2.496807	3.649954
C	8.045850	3.033228	2.470269
C	7.229848	3.842643	1.651375
C	5.890135	4.085238	1.975156
C	5.316598	3.527998	3.148661
C	6.144643	2.738881	3.992227
H	8.108558	1.881429	4.313206
H	7.659705	4.293363	0.743339
H	5.264954	4.708861	1.317015
C	3.935381	3.715758	3.432978
H	5.721585	2.311622	4.915191
C	3.888836	-3.796152	-3.533586
C	10.258687	-3.128615	3.754538
H	-8.467579	1.617930	-0.186355
H	-8.484377	-0.275319	-1.652668
H	-8.501402	0.063632	1.672887
H	-8.393360	-1.867605	0.233081
H	-9.754848	4.819484	2.783263
H	-9.666986	3.726690	4.212386
H	-9.883586	2.711504	-4.882812
H	-9.971483	4.089590	-3.727522
H	-9.720523	-3.949452	-4.134988
H	-9.778804	-5.037675	-2.701939
H	8.518320	-0.151007	-1.845112
H	8.595662	1.684636	-0.273580
H	8.600137	-1.633491	0.050576
H	11.739824	-0.890407	4.260533
H	8.589607	0.204884	1.613386
H	9.920940	-4.847119	-2.999185
H	9.977359	-3.674646	-4.363881
H	9.778905	4.258276	-3.924560
H	9.845159	2.837942	-5.028262
H	9.946525	4.923565	2.746591
H	10.063247	3.750563	4.108039
H	9.918726	-4.181575	3.673156
H	10.022819	-2.761093	4.774332
C	-10.086112	-3.241531	3.949515
H	-9.823484	-4.310319	3.807840
H	-11.541108	-4.227341	1.863529
H	-9.760644	-2.930764	4.963733
H	-11.127822	3.715205	3.158541
H	-11.304805	2.880268	-3.787718
H	-11.158812	-3.933127	-3.050300
H	11.337068	-3.748195	-3.184456
H	11.222213	3.180042	-3.917457
H	11.383290	3.845297	2.886171
H	11.359501	-3.101374	3.615963
H	-11.189336	-3.137633	3.886081
H	-3.580619	2.583887	-5.465110
H	-3.463260	-2.656638	5.627725
H	-3.467320	3.502590	4.782199
H	-3.509880	-3.732089	-4.822229
N	-0.382276	0.009136	-0.783045
N	0.881763	-0.185616	-1.044725
C	1.648073	0.133105	0.058576
C	0.766132	0.532976	1.070119
N	-0.474226	0.437115	0.506819
H	0.913364	0.873899	2.100780
C	3.118898	0.068355	0.041131
C	-1.723458	0.948904	1.113870
H	-1.667452	0.677041	2.188602
H	-1.681178	2.058068	1.065935
C	-3.078085	0.508554	0.571832
C	-3.723655	-0.676166	0.991751
C	-5.081019	-0.885621	0.743710
N	-5.844952	0.058626	0.097980
C	-5.221586	1.173166	-0.407886
C	-3.866019	1.407533	-0.179539
O	-7.141470	-0.088549	-0.010020
H	-3.196018	-1.452753	1.570312
H	-5.631485	-1.774392	1.085109
H	-5.876555	1.871590	-0.948406
H	-3.444345	2.344472	-0.575569
C	3.824993	-0.397202	-1.096966
C	5.217894	-0.422033	-1.125993
N	5.968383	0.007858	-0.055887
C	5.312006	0.453694	1.065652
C	3.921393	0.489294	1.130351
O	7.284595	-0.001772	-0.101438
H	3.269793	-0.745977	-1.980736
H	5.801655	-0.777452	-1.987929
H	5.965193	0.782401	1.886662
H	3.473132	0.874401	2.058987

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	C2	1.395176
C1	C6	1.525906
C1	N5	1.388159
C2	H7	1.095761
C2	C3	1.426092
C3	C4	1.395169
C3	H8	1.095804
C4	N5	1.388067
C4	C9	1.526980
N5	H206	1.030999
C6	C82	1.547919
C6	C17	1.525728
C6	C32	1.554342
C9	C36	1.548998
C9	C10	1.526439
C9	C33	1.554007
C10	C11	1.395140
C10	N14	1.389776
C11	H15	1.095443
C11	C12	1.424808
C12	C13	1.395013
C12	H16	1.095494
C13	N14	1.389197
C13	C29	1.526384
N14	H207	1.030180
C17	N21	1.388647
C17	C18	1.395108
C18	H22	1.095608
C18	C19	1.425651
C19	C20	1.395021
C19	H23	1.095553
C20	C31	1.526043
C20	N21	1.388496
N21	H208	1.030386
C24	N28	1.388566
C24	C29	1.526941
C24	C25	1.394858
C25	H30	1.095639
C25	C26	1.425507
C26	C27	1.395078
C26	H231	1.095746
C27	N28	1.389641
C27	C31	1.526547
N28	H209	1.030291
C29	C92	1.547229
C29	C34	1.554447
C31	C46	1.548241
C31	C229	1.554142
C32	H210	1.109447
C32	H211	1.109567
C32	H233	1.109986
C33	H213	1.109607
C33	H234	1.110005
C33	H212	1.109544
C34	H215	1.109385
C34	H235	1.110083
C34	H214	1.109524
C35	C40	1.398839
C35	H41	1.102607
C35	C36	1.415084
C36	C37	1.410008
C37	H42	1.101140
C37	C38	1.402532
C38	H43	1.102050
C38	C39	1.417890
C39	C40	1.418228
C39	N56	1.397977
C40	H44	1.101833
C45	C50	1.401327
C45	H51	1.102006
C45	C46	1.411751
C46	C47	1.413472
C47	H52	1.101704
C47	C48	1.399442
C48	C49	1.417731
C48	H53	1.101549
C49	N54	1.397147
C49	C50	1.418001
C50	H55	1.102416
N54	C58	1.292434
N56	C57	1.292926
C57	C70	1.463846
C57	H241	1.118466
C58	H242	1.118704
C58	C61	1.465943
C59	C64	1.426651
C59	H65	1.101308
C59	C60	1.390565
C60	H66	1.101360
C60	C61	1.419067
C61	C62	1.415798
C62	C63	1.398663
C62	H67	1.103853
C63	H68	1.101314
C63	C64	1.421494
C64	C80	1.420759
C69	C70	1.415561
C69	H75	1.103688
C69	C74	1.397222
C70	C71	1.418030
C71	H76	1.101335
C71	C72	1.391007
C72	H77	1.101446
C72	C73	1.425961
C73	C78	1.420496
C73	C74	1.420967
C74	H79	1.101071
C78	C182	1.233731
C80	C180	1.233976
C81	C82	1.411295
C81	H87	1.101323
C81	C86	1.400641
C82	C83	1.413829
C83	C84	1.398843
C83	H88	1.101919
C84	C85	1.416924
C84	H89	1.101823
C85	N102	1.399126
C85	C86	1.417504
C86	H90	1.102100
C91	C96	1.398173
C91	C92	1.413741
C91	H97	1.102212
C92	C93	1.410517
C93	C94	1.400941
C93	H98	1.101598
C94	C95	1.417910
C94	H99	1.102087
C95	N100	1.395630
C95	C96	1.417503
C96	H101	1.101836
N100	C104	1.291887
N102	C103	1.292975
C103	C116	1.465682
C103	H243	1.118367
C104	C107	1.464752
C104	H244	1.118996
C105	C110	1.420549
C105	H111	1.101246
C105	C106	1.397755
C106	C107	1.415372
C106	H112	1.103731
C107	C108	1.417831
C108	H113	1.101165
C108	C109	1.390500
C109	H114	1.101313
C109	C110	1.425714
C110	C126	1.421081
C115	C116	1.416015
C115	H121	1.103665
C115	C120	1.398390
C116	C117	1.419201
C117	H122	1.101576
C117	C118	1.391858
C118	C119	1.427244
C118	H123	1.101458
C119	C124	1.420709
C119	C120	1.421640
C120	H125	1.101269
C124	C202	1.234154
C126	C204	1.233676
C127	C132	1.526321
C127	C128	1.395077
C127	N131	1.388933
C128	H133	1.095671
C128	C129	1.425116
C129	C130	1.395068
C129	H134	1.095575
C130	C135	1.525732
C130	N131	1.388868
N131	H216	1.031679
C132	C184	1.547424
C132	C143	1.525916
C132	C158	1.555174
C135	C136	1.525656
C135	C162	1.547140
C135	C159	1.555292
C136	C137	1.395036
C136	N140	1.389031
C137	H141	1.095402
C137	C138	1.424240
C138	H142	1.095358
C138	C139	1.395124
C139	N140	1.389696
C139	C155	1.525759
N140	H217	1.031197
C143	C144	1.395072
C143	N147	1.389244
C144	C145	1.424062
C144	H148	1.095315
C145	H149	1.095383
C145	C146	1.395319
C146	N147	1.389720
C146	C157	1.525582
N147	H218	1.031822
C150	C155	1.526142
C150	C151	1.395159
C150	N154	1.388888
C151	H156	1.095710
C151	C152	1.425539
C152	C153	1.394906
C152	H219	1.095650
C153	C157	1.525949
C153	N154	1.388321
N154	H220	1.031630
C155	C194	1.547581
C155	C160	1.555235
C157	C172	1.547038
C157	C205	1.555132
C158	H236	1.109856
C158	H222	1.109524
C158	H221	1.109450
C159	H237	1.109869
C159	H223	1.109475
C159	H224	1.109306
C160	H225	1.109494
C160	H238	1.109710
C160	H226	1.109564
C161	H167	1.101868
C161	C166	1.398799
C161	C162	1.413082
C162	C163	1.411638
C163	H168	1.101814
C163	C164	1.399038
C164	H169	1.101435
C164	C165	1.420031
C165	C182	1.422469
C165	C166	1.420748
C166	H170	1.101623
C171	H177	1.101397
C171	C176	1.399783
C171	C172	1.410720
C172	C173	1.414103
C173	C174	1.397802
C173	H178	1.102201
C174	C175	1.420880
C174	H179	1.101806
C175	C180	1.422654
C175	C176	1.419860
C176	H181	1.101333
C183	C184	1.411218
C183	H189	1.101586
C183	C188	1.399659
C184	C185	1.413676
C185	H190	1.102250
C185	C186	1.399085
C186	C187	1.421204
C186	H191	1.101555
C187	C204	1.422743
C187	C188	1.420144
C188	H192	1.101401
C193	H199	1.102229
C193	C198	1.398685
C193	C194	1.414461
C194	C195	1.411240
C195	H200	1.101114
C195	C196	1.399471
C196	C197	1.420061
C196	H201	1.101320
C197	C202	1.422621
C197	C198	1.421256
C198	H203	1.101539
C205	H239	1.109836
C205	H228	1.109363
C205	H227	1.109469
C229	H230	1.109664
C229	H232	1.109569
C229	H240	1.109920
N245	N246	1.305449
N245	N249	1.362120
N246	C247	1.380611
C247	C251	1.472353
C247	C248	1.400334
C248	H250	1.095522
C248	N249	1.365644
N249	C252	1.480209
C251	C270	1.416894
C251	C266	1.417949
C252	H254	1.111004
C252	C255	1.524050
C252	H253	1.109997
C255	C260	1.411935
C255	C256	1.413030
C256	H262	1.102825
C256	C257	1.395647
C257	H263	1.099764
C257	N258	1.375560
N258	O261	1.309307
N258	C259	1.373566
C259	H264	1.099519
C259	C260	1.394501
C260	H265	1.101137
C266	H272	1.100427
C266	C267	1.393424
C267	H273	1.100016
C267	N268	1.375924
N268	O271	1.317035
N268	C269	1.373846
C269	H274	1.099435
C269	C270	1.392573
C270	H275	1.100732

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-15.127927	16.040167	0.912240
y	12.125839	-11.310609	0.815230
z	-11.758650	13.294150	1.535500
μ [Debye]			4.9902

Quadrupole moment

	NUC	ELEC	TOTAL
xx	207583.468846	-208388.870078	-805.401232
yy	33757.306025	-34469.886811	-712.580786
zz	38173.249740	-38841.075517	-667.825778
xy	1174.188283	-1175.912612	-1.724330
xz	-1421.731697	1421.739061	0.007364
yz	390.926934	-386.347681	4.579253


1/3 trace	-728.602598
Anisotropy	121.838642

Orbitals specifications


Serial	1
Label	a
Occupied orbitals	558
Secondary orbitals	1960
Number of basis functions	2518

Frontier orbitals

All Homo/Lumo range:

Final results


Total energy b-p	-6668.535678348	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