TI_TS_6b(AE)_def-SV(P)

Title:	TI_TS_6b(AE)_def-SV(P)
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/113883
Program:	TURBOMOLE 7.8.1
Author:	Aragay, Gemma: Ballester, Pablo
Formula:	C146H113N17O2
Calculation type:	Geometry optimization TS
Method(s):	DFT (b-p, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

278
TI_TS_6b(AE)_def-SV(P)
C	-13.254740	1.763154	-6.610377
C	-14.029423	2.789690	-7.154950
C	-13.295364	3.364324	-8.236481
C	-12.081400	2.681907	-8.339834
N	-12.080925	1.714229	-7.346866
C	-13.517840	0.863882	-5.400379
H	-15.021041	3.103661	-6.809553
H	-13.622898	4.198864	-8.866910
C	-10.881174	2.936643	-9.254230
C	-10.660479	1.802302	-10.256535
C	-10.753400	1.816581	-11.649781
C	-10.400108	0.519461	-12.125874
C	-10.094183	-0.275588	-11.018982
N	-10.264510	0.522031	-9.895932
H	-11.045590	2.671928	-12.269131
H	-10.376114	0.203629	-13.174813
C	-13.703195	-0.597194	-5.809705
C	-14.847731	-1.395953	-5.757941
C	-14.499710	-2.693252	-6.237513
C	-13.145826	-2.673589	-6.577806
N	-12.684456	-1.392091	-6.316085
H	-15.838732	-1.082359	-5.411324
H	-15.174831	-3.552285	-6.322475
C	-10.656179	-2.633538	-10.266595
C	-11.420182	-3.685816	-10.774994
C	-12.133844	-4.272697	-9.687746
C	-11.798097	-3.572716	-8.526843
N	-10.906385	-2.579364	-8.903140
C	-9.635847	-1.733724	-10.966528
H	-11.458947	-4.009173	-11.821387
C	-12.245699	-3.802034	-7.083210
C	-14.828154	1.341158	-4.715528
C	-11.149437	4.240756	-10.054600
C	-9.463235	-2.236891	-12.426213
C	-9.698882	3.919799	-7.184751
C	-9.609801	3.206084	-8.403054
C	-8.323956	2.823688	-8.840310
C	-7.177997	3.100237	-8.080401
C	-7.274978	3.782930	-6.841837
C	-8.563042	4.193674	-6.414284
H	-10.689238	4.250073	-6.829890
H	-8.220566	2.285943	-9.795736
H	-6.197734	2.735955	-8.428956
H	-8.647542	4.729513	-5.455063
C	-11.213080	-3.860561	-4.727177
C	-11.041108	-4.004775	-6.125395
C	-9.784103	-4.452306	-6.583793
C	-8.733965	-4.703254	-5.689297
C	-8.891342	-4.514754	-4.294780
C	-10.171900	-4.112565	-3.827512
H	-12.201624	-3.557399	-4.342664
H	-9.630081	-4.615484	-7.661719
H	-7.751998	-5.048885	-6.050488
N	-7.760910	-4.750632	-3.499534
H	-10.365197	-4.011205	-2.747146
N	-6.191822	3.989729	-5.978863
C	-4.986683	4.160143	-6.415984
C	-7.681029	-4.379079	-2.262901
C	-4.171660	-5.384403	-1.218445
C	-5.332654	-5.252018	-1.979757
C	-6.479902	-4.602534	-1.451395
C	-6.428704	-4.129587	-0.116345
C	-5.270132	-4.258935	0.653363
C	-4.104310	-4.867232	0.110470
H	-3.282142	-5.876340	-1.643120
H	-5.384603	-5.634566	-3.011615
H	-7.315018	-3.633310	0.315274
H	-5.239136	-3.865016	1.680991
C	-2.515410	4.242568	-6.054908
C	-3.826694	4.215096	-5.520498
C	-3.980704	4.189291	-4.109985
C	-2.869773	4.156462	-3.270345
C	-1.548148	4.136468	-3.808068
C	-1.394740	4.198088	-5.220238
H	-2.378368	4.278396	-7.149544
H	-5.003452	4.193206	-3.700200
H	-2.996148	4.123867	-2.177078
C	-0.426140	4.023478	-2.940536
H	-0.380735	4.199763	-5.649745
C	-2.887387	-4.886702	0.847260
C	-11.930181	-0.029744	-3.545988
C	-12.393580	1.039705	-4.341381
C	-11.848117	2.321903	-4.089181
C	-10.858547	2.519812	-3.118317
C	-10.385186	1.439634	-2.329479
C	-10.947986	0.159647	-2.560912
H	-12.334775	-1.040159	-3.711714
H	-12.201410	3.178659	-4.687073
H	-10.429349	3.520275	-2.947509
H	-10.573574	-0.711451	-1.998564
C	-7.832441	-3.142266	-9.784396
C	-8.243348	-1.887424	-10.294222
C	-7.317479	-0.824562	-10.227558
C	-6.056086	-0.984954	-9.631682
C	-5.671230	-2.228799	-9.070077
C	-6.584777	-3.309536	-9.172231
H	-8.522969	-3.999042	-9.855836
H	-7.599863	0.157202	-10.640036
H	-5.383280	-0.115684	-9.547630
N	-4.500193	-2.428760	-8.328151
H	-6.289911	-4.283155	-8.748577
N	-9.329474	1.675515	-1.437358
C	-9.214191	1.028276	-0.323011
C	-3.396105	-1.800768	-8.570030
C	0.007600	-1.143900	-7.038113
C	-1.085414	-1.103037	-7.909377
C	-2.223959	-1.917681	-7.693681
C	-2.213541	-2.813020	-6.592489
C	-1.124070	-2.868362	-5.726002
C	0.005935	-2.018136	-5.916316
H	0.877951	-0.491041	-7.207932
H	-1.069729	-0.411399	-8.769335
H	-3.091274	-3.461038	-6.440513
H	-1.128553	-3.562604	-4.870994
C	-7.875668	0.287131	1.654299
C	-8.040710	1.158988	0.549555
C	-7.024285	2.115263	0.290908
C	-5.871577	2.164027	1.072630
C	-5.672735	1.241658	2.143795
C	-6.715168	0.318533	2.434133
H	-8.667755	-0.445388	1.887902
H	-7.168871	2.815362	-0.547552
H	-5.084545	2.903447	0.857940
C	-4.440618	1.227583	2.857453
H	-6.591116	-0.383874	3.273243
C	1.080972	-2.030959	-4.982259
C	6.193467	-0.369555	0.583208
C	7.375135	0.374594	0.579251
C	7.057920	1.698681	1.006277
C	5.686524	1.746872	1.265457
N	5.183949	0.481293	1.006588
C	5.941875	-1.815377	0.153988
H	8.368125	0.009328	0.293590
H	7.764282	2.530521	1.106592
C	4.807032	2.924596	1.685559
C	4.290104	2.773571	3.116444
C	4.573277	3.542289	4.246931
C	3.810820	3.020690	5.332265
C	3.068726	1.938131	4.854736
N	3.378558	1.803164	3.507965
H	5.259547	4.395140	4.293749
H	3.810577	3.402201	6.359256
C	5.602223	-2.714279	1.343156
C	6.319347	-3.790390	1.870320
C	5.581814	-4.308631	2.974294
C	4.420660	-3.544723	3.111375
N	4.454448	-2.581289	2.112376
H	7.280099	-4.168906	1.504281
H	5.876236	-5.156240	3.602929
C	2.589891	-0.398027	5.719658
C	2.942417	-1.129740	6.855362
C	3.280984	-2.451074	6.436336
C	3.131839	-2.512361	5.049443
N	2.713263	-1.255513	4.635507
C	2.082112	1.040169	5.601338
H	2.951927	-0.758463	7.886342
C	3.269641	-3.707563	4.104776
C	7.240681	-2.359885	-0.504276
C	5.664784	4.218981	1.616056
C	1.908739	1.611063	7.037146
C	3.830394	2.865990	-0.699156
C	3.646645	3.132951	0.676943
C	2.416665	3.699172	1.077210
C	1.394493	3.952427	0.154808
C	1.570939	3.658750	-1.223641
C	2.822041	3.124623	-1.634772
H	4.793440	2.451877	-1.039657
H	2.264843	3.954145	2.138224
H	0.438947	4.384341	0.491879
H	2.988354	2.908142	-2.702134
C	1.877279	-4.571199	2.099452
C	1.922666	-3.987977	3.384690
C	0.694293	-3.765897	4.049321
C	-0.529532	-4.068900	3.442900
C	-0.574669	-4.606379	2.127395
C	0.659464	-4.874487	1.477422
H	2.822625	-4.793800	1.579143
H	0.706764	-3.343069	5.067500
H	-1.474012	-3.878368	3.977531
C	-1.817097	-4.803011	1.457585
H	0.648872	-5.311950	0.466497
C	0.513347	3.871603	-2.154717
C	3.974325	-2.964548	-1.084907
C	4.857324	-1.870689	-0.955164
C	4.798884	-0.859678	-1.943433
C	3.881886	-0.919029	-2.999032
C	2.966362	-2.002453	-3.105111
C	3.043355	-3.032707	-2.130209
H	4.021073	-3.781006	-0.347358
H	5.496088	-0.008267	-1.877239
H	3.854807	-0.117181	-3.754002
H	2.354648	-3.889397	-2.200493
C	-0.286474	0.072969	5.305754
C	0.662177	1.068842	4.971189
C	0.231600	2.129694	4.145386
C	-1.075104	2.181691	3.642598
C	-2.020633	1.170777	3.962011
C	-1.599975	0.119406	4.822972
H	0.020339	-0.754855	5.966720
H	0.939189	2.934593	3.893691
H	-1.380784	3.011642	2.986311
C	-3.331348	1.200935	3.400123
H	-2.319395	-0.666964	5.102575
C	1.973574	-2.030910	-4.128769
C	3.553467	-4.971410	4.964573
H	-11.320452	1.030383	-7.197581
H	-10.084254	0.217733	-8.924563
H	-11.706916	-1.084963	-6.446484
H	-10.478675	-1.900925	-8.251916
H	-14.729475	2.397085	-4.389028
H	-15.041655	0.716983	-3.823135
H	-10.284792	4.471217	-10.710831
H	-11.297998	5.093204	-9.359974
H	-8.709046	-1.619430	-12.956613
H	-9.116825	-3.291055	-12.430720
H	4.192495	0.209390	1.120316
H	2.958429	1.104017	2.871283
H	3.717357	-1.873177	1.947567
H	3.593727	-3.273380	7.089631
H	2.566460	-0.979797	3.649174
H	7.085829	-3.401742	-0.853489
H	7.519210	-1.735229	-1.378062
H	5.050491	5.100982	1.891836
H	6.049798	4.368045	0.586047
H	1.522048	2.650059	6.990998
H	1.186833	0.995119	7.611985
H	3.631409	-5.866858	4.314184
H	2.727996	-5.137176	5.687228
C	-13.055347	-5.127824	-7.036930
H	-12.423721	-5.972464	-7.382019
H	-12.820282	-5.124315	-9.753325
H	-13.388491	-5.339418	-5.999846
H	-15.688434	1.268349	-5.413444
H	-12.056597	4.138375	-10.686730
H	-10.423212	-2.178066	-12.980853
H	8.082793	-2.350225	0.218784
H	6.528859	4.158635	2.310550
H	2.877646	1.616354	7.578707
H	4.502288	-4.859153	5.529990
H	-13.951996	-5.066726	-7.688806
H	-4.761855	4.254329	-7.507878
H	-8.505947	-3.831587	-1.741614
H	-10.002562	0.315249	0.026137
H	-3.279976	-1.125304	-9.454269
N	-3.995210	0.724540	-1.381440
N	-3.014434	1.167367	-0.928620
C	-2.152660	-1.284107	-0.997694
C	-3.185935	-1.760619	-1.517804
N	-4.623902	-0.309202	-1.697708
H	-3.792717	-2.577713	-1.907408
C	-5.747757	-0.323298	-2.617185
H	-6.071071	-1.385130	-2.662262
H	-6.596738	0.251834	-2.181123
N	1.424298	-0.564295	1.141547
C	0.277593	-0.913588	1.800332
C	-0.901092	-1.134487	1.109811
C	-0.949994	-0.999719	-0.304162
C	0.251119	-0.603436	-0.950610
C	1.410827	-0.395968	-0.216339
O	2.550821	-0.405998	1.825573
H	0.367408	-1.009877	2.891027
H	-1.799245	-1.421359	1.673695
H	0.285584	-0.466860	-2.040860
H	2.371902	-0.104310	-0.663838
C	-5.411230	0.190122	-4.038355
H	-4.557843	-0.391470	-4.446819
H	-5.093001	1.255178	-3.973660
O	-10.068098	-0.399712	-7.150737
N	-8.963285	-0.253921	-6.441476
C	-8.870193	0.765568	-5.535315
H	-9.753992	1.413498	-5.455330
C	-7.716716	0.936836	-4.780988
H	-7.690421	1.774236	-4.067229
C	-6.619942	0.062333	-4.928604
C	-6.749275	-0.973246	-5.875670
H	-5.931064	-1.686628	-6.065445
C	-7.916471	-1.113464	-6.621822
H	-8.071982	-1.896053	-7.377876

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	1.396592
C1	N5	1.386597
C1	C6	1.530362
C2	C3	1.427850
C2	H7	1.095985
C3	H8	1.095981
C3	C4	1.396454
C4	N5	1.386501
C4	C9	1.530213
N5	H206	1.033562
C6	C32	1.553620
C6	C82	1.554461
C6	C17	1.528609
C9	C33	1.553470
C9	C10	1.529723
C9	C36	1.553541
C10	C11	1.396415
C10	N14	1.387774
C11	H15	1.095714
C11	C12	1.426183
C12	H16	1.095718
C12	C13	1.396747
C13	C29	1.529374
C13	N14	1.387966
N14	H207	1.033754
C17	N21	1.387844
C17	C18	1.396659
C18	H22	1.095704
C18	C19	1.426216
C19	H23	1.095877
C19	C20	1.396134
C20	C31	1.529395
C20	N21	1.386939
N21	H208	1.032916
C24	N28	1.387280
C24	C25	1.396230
C24	C29	1.529919
C25	H30	1.095901
C25	C26	1.426833
C26	C27	1.396565
C26	H231	1.095788
C27	N28	1.386903
C27	C31	1.528728
N28	H209	1.033106
C29	C92	1.553922
C29	C34	1.553593
C31	C229	1.554153
C31	C46	1.552274
C32	H210	1.109649
C32	H233	1.110166
C32	H211	1.109749
C33	H213	1.109613
C33	H234	1.110409
C33	H212	1.109668
C34	H215	1.109632
C34	H214	1.109677
C34	H235	1.110244
C35	C36	1.414775
C35	C40	1.399556
C35	H41	1.102639
C36	C37	1.410964
C37	C38	1.402555
C37	H42	1.101226
C38	H43	1.102319
C38	C39	1.417575
C39	N56	1.400257
C39	C40	1.417963
C40	H44	1.101984
C45	H51	1.103167
C45	C46	1.416116
C45	C50	1.398913
C46	C47	1.410842
C47	H52	1.101033
C47	C48	1.402102
C48	C49	1.415972
C48	H53	1.101897
C49	N54	1.402116
C49	C50	1.421241
C50	H55	1.102193
N54	C58	1.293714
N56	C57	1.293242
C57	H241	1.118772
C57	C70	1.466455
C58	C61	1.466690
C58	H242	1.118917
C59	H65	1.101632
C59	C64	1.427591
C59	C60	1.394643
C60	C61	1.420272
C60	H66	1.101713
C61	C62	1.417271
C62	H67	1.103693
C62	C63	1.396951
C63	H68	1.100977
C63	C64	1.422638
C64	C80	1.422723
C69	C74	1.398054
C69	H75	1.103762
C69	C70	1.416269
C70	C71	1.419130
C71	C72	1.392926
C71	H76	1.101796
C72	C73	1.426967
C72	H77	1.101029
C73	C74	1.421814
C73	C78	1.422772
C74	H79	1.101219
C78	C182	1.234186
C80	C180	1.234918
C81	C86	1.403906
C81	C82	1.411068
C81	H87	1.100954
C82	C83	1.416039
C83	C84	1.400355
C83	H88	1.102869
C84	C85	1.418844
C84	H89	1.101958
C85	N102	1.402158
C85	C86	1.417276
C86	H90	1.102376
C91	C96	1.399782
C91	H97	1.102723
C91	C92	1.415413
C92	C93	1.411154
C93	C94	1.404246
C93	H98	1.101698
C94	C95	1.417978
C94	H99	1.102435
C95	C96	1.418801
C95	N100	1.400631
C96	H101	1.101981
N100	C104	1.293016
N102	C103	1.293823
C103	H243	1.118857
C103	C116	1.468167
C104	C107	1.468190
C104	H244	1.118756
C105	C110	1.422223
C105	C106	1.398374
C105	H111	1.101170
C106	C107	1.416493
C106	H112	1.103692
C107	C108	1.419284
C108	H113	1.101562
C108	C109	1.393130
C109	C110	1.426890
C109	H114	1.101377
C110	C126	1.424195
C115	C116	1.416981
C115	C120	1.398530
C115	H121	1.103883
C116	C117	1.419324
C117	H122	1.101843
C117	C118	1.393630
C118	C119	1.427479
C118	H123	1.101024
C119	C120	1.422365
C119	C124	1.423944
C120	H125	1.101303
C124	C202	1.235185
C126	C204	1.234984
C127	C128	1.396464
C127	N131	1.386478
C127	C132	1.529029
C128	C129	1.426948
C128	H133	1.095925
C129	C130	1.396505
C129	H134	1.095887
C130	C135	1.528733
C130	N131	1.386104
N131	H216	1.034333
C132	C143	1.528892
C132	C184	1.552266
C132	C158	1.554573
C135	C159	1.554349
C135	C136	1.528874
C135	C162	1.551520
C136	N140	1.387766
C136	C137	1.396107
C137	C138	1.425256
C137	H141	1.095680
C138	H142	1.095565
C138	C139	1.396665
C139	N140	1.388526
C139	C155	1.528776
N140	H217	1.034736
C143	N147	1.388082
C143	C144	1.396490
C144	H148	1.095583
C144	C145	1.425233
C145	C146	1.396648
C145	H149	1.095586
C146	N147	1.388288
C146	C157	1.529120
N147	H218	1.035321
C150	C155	1.529786
C150	N154	1.387763
C150	C151	1.396246
C151	C152	1.426931
C151	H156	1.095837
C152	H219	1.095805
C152	C153	1.396235
C153	C157	1.529670
C153	N154	1.387882
N154	H220	1.034613
C155	C194	1.553745
C155	C160	1.554839
C157	C205	1.554708
C157	C172	1.552901
C158	H236	1.109983
C158	H221	1.109683
C158	H222	1.109629
C159	H237	1.110221
C159	H223	1.109656
C159	H224	1.109674
C160	H225	1.109582
C160	H226	1.109493
C160	H238	1.109999
C161	H167	1.102220
C161	C162	1.413748
C161	C166	1.399658
C162	C163	1.411974
C163	H168	1.101731
C163	C164	1.399928
C164	C165	1.420388
C164	H169	1.101469
C165	C166	1.421118
C165	C182	1.425030
C166	H170	1.101719
C171	H177	1.101794
C171	C172	1.412107
C171	C176	1.400706
C172	C173	1.414197
C173	H178	1.102555
C173	C174	1.399037
C174	H179	1.101896
C174	C175	1.421786
C175	C176	1.420363
C175	C180	1.425109
C176	H181	1.101568
C183	C188	1.401430
C183	H189	1.101257
C183	C184	1.411754
C184	C185	1.415003
C185	C186	1.399535
C185	H190	1.102440
C186	C187	1.422408
C186	H191	1.101669
C187	C204	1.426293
C187	C188	1.420488
C188	H192	1.101441
C193	C194	1.415498
C193	C198	1.400185
C193	H199	1.102862
C194	C195	1.411650
C195	H200	1.100860
C195	C196	1.401062
C196	H201	1.101350
C196	C197	1.420563
C197	C202	1.426395
C197	C198	1.422529
C198	H203	1.101872
C205	H227	1.109463
C205	H239	1.110207
C205	H228	1.109554
C229	H240	1.110250
C229	H230	1.109709
C229	H232	1.109639
N245	N246	1.167503
N245	N249	1.250560
C247	C248	1.251093
C247	C257	1.417134
C248	H250	1.089779
N249	C251	1.452131
C251	H252	1.110879
C251	H253	1.114314
C251	C265	1.548087
N254	O260	1.327405
N254	C259	1.368345
N254	C255	1.367821
C255	H261	1.098615
C255	C256	1.383804
C256	C257	1.421222
C256	H262	1.098608
C257	C258	1.420425
C258	H263	1.099313
C258	C259	1.388207
C259	H264	1.099539
C265	C274	1.506605
C265	H267	1.113463
C265	H266	1.110568
O268	N269	1.320954
N269	C270	1.367168
N269	C277	1.366440
C270	H271	1.098777
C270	C272	1.388831
C272	C274	1.410482
C272	H273	1.100628
C274	C275	1.409285
C275	H276	1.101998
C275	C277	1.392390
C277	H278	1.099203

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-8186.395190	8186.778488	0.383298
y	-826.019787	825.995491	-0.024296
z	-5584.977887	5585.271139	0.293252
μ [Debye]			1.2282

Quadrupole moment

	NUC	ELEC	TOTAL
xx	213336.204087	-214124.284023	-788.079936
yy	32655.460571	-33373.222794	-717.762223
zz	123932.647765	-124666.198014	-733.550249
xy	5964.746193	-5963.051372	1.694820
xz	124785.258166	-124861.370859	-76.112693
yz	2774.344341	-2784.942862	-10.598522


1/3 trace	-746.464136
Anisotropy	147.677669

Orbitals specifications


Serial	1
Label	a
Occupied orbitals	562
Secondary orbitals	1974
Number of basis functions	2536

Frontier orbitals

All Homo/Lumo range:

Final results


Total energy b-p	-6707.700778038	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