TI_TS_6a(AE)_def-SV(P)

Title:	TI_TS_6a(AE)_def-SV(P)
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/113882
Program:	TURBOMOLE 7.8.1
Author:	Aragay, Gemma: Ballester, Pablo
Formula:	C145H111N17O2
Calculation type:	Geometry optimization TS
Method(s):	DFT (b-p, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

275
TI_TS_6a(AE)_def-SV(P)
C	-12.750131	2.667742	-5.768291
C	-13.502626	3.709740	-6.311652
C	-12.774366	4.245766	-7.414762
C	-11.584548	3.525804	-7.533236
N	-11.592167	2.568872	-6.526973
C	-13.033157	1.792671	-4.548635
H	-14.477212	4.057884	-5.951564
H	-13.089341	5.080093	-8.051509
C	-10.410318	3.736260	-8.488735
C	-10.251925	2.570557	-9.462238
C	-10.396098	2.562002	-10.850431
C	-10.137254	1.238668	-11.310754
C	-9.837155	0.449331	-10.200112
N	-9.917627	1.274657	-9.085780
H	-10.665802	3.419519	-11.476550
H	-10.172328	0.900677	-12.352225
C	-13.332475	0.348044	-4.942153
C	-14.523148	-0.372179	-4.835086
C	-14.274456	-1.698984	-5.294388
C	-12.934298	-1.774670	-5.676551
N	-12.382046	-0.519697	-5.462390
H	-15.479598	0.013071	-4.464494
H	-15.006298	-2.513053	-5.342100
C	-10.551831	-1.846447	-9.423639
C	-11.470458	-2.760675	-9.941114
C	-12.206679	-3.306186	-8.848343
C	-11.729456	-2.718783	-7.675712
N	-10.732900	-1.827525	-8.048088
C	-9.474461	-1.032839	-10.138744
H	-11.598262	-3.018597	-10.998473
C	-12.144478	-2.959947	-6.226059
C	-14.280938	2.364318	-3.819667
C	-10.682373	5.021958	-9.318338
C	-9.352773	-1.560267	-11.595561
C	-9.157728	4.814911	-6.518875
C	-9.112188	4.018359	-7.688209
C	-7.849013	3.563296	-8.120165
C	-6.682811	3.843103	-7.392481
C	-6.737478	4.602957	-6.196907
C	-8.001493	5.095401	-5.782132
H	-10.131662	5.198650	-6.171916
H	-7.781487	2.956411	-9.036594
H	-5.724249	3.411962	-7.724051
H	-8.052599	5.691301	-4.856588
C	-10.918788	-3.015393	-3.952925
C	-10.920749	-3.296686	-5.336644
C	-9.806563	-3.987242	-5.866039
C	-8.716710	-4.337501	-5.060092
C	-8.712545	-4.044992	-3.672812
C	-9.843211	-3.381705	-3.131246
H	-11.783172	-2.492049	-3.512926
H	-9.792328	-4.240096	-6.938285
H	-7.839366	-4.849146	-5.486765
N	-7.558530	-4.350143	-2.944388
H	-9.857095	-3.107466	-2.063556
N	-5.643654	4.786194	-5.341891
C	-4.426824	4.837818	-5.776304
C	-7.584502	-4.660575	-1.690196
C	-3.912231	-4.908707	-0.809372
C	-5.084065	-4.800251	-1.551772
C	-6.351883	-4.851652	-0.917856
C	-6.401941	-5.049888	0.483239
C	-5.228934	-5.146584	1.238991
C	-3.958280	-5.059703	0.608260
H	-2.931089	-4.856819	-1.306730
H	-5.054645	-4.662150	-2.643931
H	-7.381969	-5.108566	0.987627
H	-5.279346	-5.279436	2.331070
C	-1.965597	4.672978	-5.396843
C	-3.272342	4.825787	-4.872909
C	-3.434023	4.892286	-3.464627
C	-2.338072	4.764433	-2.614436
C	-1.029090	4.548502	-3.139176
C	-0.862531	4.528856	-4.550958
H	-1.821798	4.636619	-6.490398
H	-4.449284	5.039693	-3.063105
H	-2.471893	4.809052	-1.521982
C	0.068255	4.315095	-2.264790
H	0.144794	4.380854	-4.970207
C	-2.743921	-5.071014	1.350423
C	-11.554508	0.786623	-2.685740
C	-11.870187	1.874487	-3.527377
C	-11.151074	3.077732	-3.343310
C	-10.136751	3.179341	-2.384393
C	-9.816457	2.082664	-1.546214
C	-10.548586	0.880765	-1.715784
H	-12.107252	-0.158860	-2.800544
H	-11.390799	3.947397	-3.977012
H	-9.569167	4.115320	-2.258244
H	-10.296111	-0.005568	-1.111251
C	-7.755281	-2.541577	-8.968743
C	-8.091417	-1.268231	-9.482797
C	-7.097896	-0.267241	-9.458199
C	-5.827266	-0.511904	-8.918755
C	-5.502924	-1.782355	-8.379184
C	-6.497067	-2.792128	-8.413849
H	-8.506992	-3.347150	-9.000071
H	-7.328861	0.728105	-9.870520
H	-5.089099	0.305720	-8.874516
N	-4.295131	-2.079571	-7.746215
H	-6.247555	-3.779770	-7.994067
N	-8.748563	2.220330	-0.651776
C	-8.705556	1.564159	0.461594
C	-3.178527	-1.516263	-8.069453
C	0.347812	-1.110861	-6.749601
C	-0.780255	-0.998490	-7.567887
C	-1.960906	-1.724483	-7.280961
C	-1.963650	-2.611977	-6.174702
C	-0.841901	-2.738554	-5.362520
C	0.330778	-1.968172	-5.616399
H	1.254178	-0.523510	-6.964795
H	-0.760776	-0.316306	-8.435435
H	-2.885754	-3.178526	-5.970651
H	-0.853826	-3.415962	-4.494351
C	-7.418221	0.675299	2.410039
C	-7.523662	1.582539	1.327776
C	-6.438862	2.460375	1.069901
C	-5.276462	2.399663	1.833863
C	-5.142537	1.442041	2.883321
C	-6.248627	0.596533	3.171964
H	-8.262922	0.001832	2.635814
H	-6.541646	3.183773	0.245502
H	-4.433625	3.076371	1.622902
C	-3.906621	1.315586	3.573027
H	-6.166662	-0.132533	3.993162
C	1.423441	-2.033141	-4.709624
C	6.528241	-0.693955	0.945978
C	7.737748	0.000727	0.985787
C	7.468956	1.319008	1.457084
C	6.098052	1.414719	1.700185
N	5.545603	0.179370	1.390847
C	6.234875	-2.109412	0.453656
H	8.718634	-0.394542	0.699099
H	8.207333	2.115744	1.600712
C	5.280121	2.606912	2.189905
C	4.803108	2.400673	3.624934
C	5.170305	3.085265	4.784235
C	4.444306	2.521576	5.872993
C	3.640967	1.498294	5.368080
N	3.877015	1.436761	4.000937
H	5.891305	3.907663	4.847959
H	4.507104	2.836270	6.920471
C	5.881283	-3.049580	1.603570
C	6.586990	-4.154197	2.082026
C	5.847070	-4.711719	3.163632
C	4.695093	-3.943191	3.337398
N	4.736107	-2.934510	2.381749
H	7.543189	-4.525601	1.697904
H	6.135846	-5.586267	3.756660
C	3.096626	-0.854284	6.126484
C	3.513564	-1.634249	7.205828
C	3.776522	-2.948519	6.719791
C	3.517290	-2.957488	5.348644
N	3.109569	-1.674881	5.006635
C	2.644334	0.603846	6.100523
H	3.616440	-1.298178	8.243583
C	3.573027	-4.118754	4.357813
C	7.514880	-2.657646	-0.238534
C	6.190952	3.867061	2.159459
C	2.535398	1.103644	7.568916
C	4.253371	2.734472	-0.167136
C	4.109448	2.924348	1.226637
C	2.921232	3.531064	1.689486
C	1.904354	3.912249	0.805959
C	2.043537	3.706700	-0.592712
C	3.248898	3.117595	-1.063557
H	5.181923	2.283037	-0.552689
H	2.800162	3.716083	2.768690
H	0.983432	4.378399	1.190370
H	3.382915	2.960542	-2.145603
C	2.066440	-4.788204	2.360659
C	2.190972	-4.329766	3.689425
C	1.006341	-4.170238	4.446529
C	-0.253763	-4.427586	3.894852
C	-0.378888	-4.844074	2.541236
C	0.811246	-5.034529	1.790052
H	2.976092	-4.954072	1.762365
H	1.083789	-3.836530	5.494630
H	-1.162886	-4.293084	4.502512
C	-1.654835	-5.003243	1.927114
H	0.736229	-5.372141	0.744385
C	0.993631	4.051802	-1.491704
C	4.253365	-3.165977	-0.828885
C	5.144009	-2.087389	-0.644835
C	5.099833	-1.025735	-1.577211
C	4.191127	-1.026329	-2.639505
C	3.273369	-2.098266	-2.805092
C	3.330129	-3.175057	-1.881539
H	4.295248	-4.021156	-0.135714
H	5.806405	-0.186718	-1.466525
H	4.173457	-0.190034	-3.356397
H	2.637335	-4.022665	-2.004160
C	0.252417	-0.272802	5.727478
C	1.218152	0.736205	5.511285
C	0.806354	1.916115	4.854271
C	-0.506576	2.074572	4.398676
C	-1.470315	1.050554	4.596915
C	-1.067250	-0.123803	5.287371
H	0.547575	-1.190618	6.261815
H	1.534172	2.729824	4.707085
H	-0.805747	2.998832	3.879535
C	-2.788366	1.192152	4.079310
H	-1.805144	-0.922177	5.465670
C	2.301701	-2.077183	-3.844781
C	3.850251	-5.424614	5.155398
H	-10.848177	1.871752	-6.364715
H	-9.690480	0.976440	-8.124663
H	-11.386177	-0.285225	-5.605743
H	-10.162794	-1.274557	-7.389192
H	-14.094951	3.412740	-3.507222
H	-14.502432	1.762004	-2.914344
H	-9.835151	5.216907	-10.007891
H	-10.792417	5.897170	-8.645324
H	-8.558433	-1.005542	-12.136687
H	-9.086865	-2.637443	-11.589799
H	4.540514	-0.048317	1.450766
H	3.391042	0.802236	3.346671
H	3.991155	-2.236887	2.226848
H	4.116525	-3.801208	7.318011
H	2.854422	-1.370263	4.053317
H	7.327862	-3.677470	-0.633804
H	7.801757	-2.001121	-1.085680
H	5.620987	4.759249	2.492009
H	6.558271	4.048600	1.128267
H	2.186113	2.156591	7.588851
H	1.808188	0.482418	8.131375
H	3.874127	-6.294355	4.466894
H	3.049924	-5.594170	5.904900
C	-13.057775	-4.216432	-6.182035
H	-12.512315	-5.098604	-6.576740
H	-13.003212	-4.055684	-8.916744
H	-13.363507	-4.430467	-5.136790
H	-15.171488	2.346550	-4.482393
H	-11.611182	4.918325	-9.917313
H	-10.308376	-1.435954	-12.146910
H	8.364063	-2.704798	0.474750
H	7.067053	3.738175	2.828454
H	3.518738	1.047244	8.080798
H	4.823454	-5.365123	5.685621
H	-13.972399	-4.064775	-6.792484
H	-4.189594	4.858125	-6.868929
H	-8.543676	-4.790247	-1.128775
H	-9.557056	0.927545	0.808790
H	-3.087467	-0.827768	-8.947150
N	-3.223147	-0.015398	-2.802417
N	-2.070800	-0.145892	-2.650378
C	-2.305067	-0.372304	-0.296835
C	-3.558146	-0.318233	-0.239964
N	-4.344973	-0.110352	-2.233795
H	-4.539605	-0.290245	0.226963
C	-0.975978	-0.488969	0.242704
C	-5.371054	0.912249	-2.464179
H	-5.924200	0.974175	-1.497903
H	-4.905381	1.911465	-2.618107
C	-6.403654	0.664385	-3.556623
C	-6.838658	-0.604351	-3.989540
C	-7.894895	-0.723718	-4.896950
N	-8.543768	0.384302	-5.381820
C	-8.116162	1.628244	-5.000832
C	-7.062893	1.782122	-4.106777
O	-9.567968	0.267273	-6.202176
H	-6.369186	-1.529775	-3.620291
H	-8.279205	-1.687333	-5.262804
H	-8.665296	2.471639	-5.441550
H	-6.761094	2.809407	-3.847217
C	0.142430	0.242765	-0.233201
C	1.375449	0.167546	0.410594
N	1.556929	-0.625970	1.515830
C	0.508013	-1.382747	1.973120
C	-0.739516	-1.327605	1.365102
O	2.719976	-0.662156	2.138098
H	0.049213	0.895600	-1.113256
H	2.263752	0.732682	0.092362
H	0.728009	-2.009128	2.849297
H	-1.549380	-1.945315	1.779405

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	N5	1.387896
C1	C2	1.395439
C1	C6	1.527551
C2	C3	1.426372
C2	H7	1.095758
C3	C4	1.395725
C3	H8	1.095791
C4	C9	1.528427
C4	N5	1.388648
N5	H206	1.032388
C6	C82	1.549891
C6	C32	1.554070
C6	C17	1.526891
C9	C33	1.554115
C9	C10	1.526977
C9	C36	1.550988
C10	C11	1.395685
C10	N14	1.390264
C11	H15	1.095491
C11	C12	1.424820
C12	H16	1.095504
C12	C13	1.395219
C13	N14	1.389019
C13	C29	1.527135
N14	H207	1.031637
C17	C18	1.395667
C17	N21	1.388142
C18	H22	1.095698
C18	C19	1.425910
C19	H23	1.095708
C19	C20	1.395637
C20	N21	1.387733
C20	C31	1.526649
N21	H208	1.033094
C24	C25	1.395517
C24	N28	1.387547
C24	C29	1.527763
C25	C26	1.426097
C25	H30	1.095840
C26	H231	1.095852
C26	C27	1.395653
C27	N28	1.387850
C27	C31	1.527056
N28	H209	1.031959
C29	C34	1.554125
C29	C92	1.548705
C31	C229	1.553964
C31	C46	1.549827
C32	H210	1.109685
C32	H233	1.110226
C32	H211	1.109708
C33	H213	1.109528
C33	H234	1.110044
C33	H212	1.109627
C34	H214	1.109736
C34	H215	1.109526
C34	H235	1.110233
C35	H41	1.102807
C35	C40	1.399409
C35	C36	1.415595
C36	C37	1.410418
C37	C38	1.402798
C37	H42	1.101232
C38	C39	1.417662
C38	H43	1.102117
C39	N56	1.400385
C39	C40	1.418546
C40	H44	1.101970
C45	H51	1.102110
C45	C46	1.412022
C45	C50	1.402216
C46	C47	1.413696
C47	H52	1.101748
C47	C48	1.400004
C48	C49	1.417789
C48	H53	1.101618
C49	C50	1.418325
C49	N54	1.398381
C50	H55	1.102434
N54	C58	1.292301
N56	C57	1.293080
C57	H241	1.118267
C57	C70	1.465979
C58	C61	1.467096
C58	H242	1.118938
C59	H65	1.101225
C59	C64	1.426394
C59	C60	1.391443
C60	H66	1.101249
C60	C61	1.418398
C61	C62	1.415935
C62	H67	1.103769
C62	C63	1.398734
C63	C64	1.421244
C63	H68	1.101284
C64	C80	1.423236
C69	H75	1.103568
C69	C70	1.416135
C69	C74	1.397515
C70	C71	1.419092
C71	C72	1.392940
C71	H76	1.101682
C72	C73	1.426678
C72	H77	1.101523
C73	C78	1.422391
C73	C74	1.421709
C74	H79	1.101081
C78	C182	1.234223
C80	C180	1.234209
C81	C86	1.400556
C81	C82	1.411188
C81	H87	1.101201
C82	C83	1.413790
C83	C84	1.399535
C83	H88	1.102435
C84	H89	1.101872
C84	C85	1.416980
C85	N102	1.399775
C85	C86	1.417507
C86	H90	1.102175
C91	C96	1.397779
C91	H97	1.102270
C91	C92	1.413736
C92	C93	1.410556
C93	C94	1.401913
C93	H98	1.101847
C94	H99	1.102432
C94	C95	1.417878
C95	N100	1.395619
C95	C96	1.417450
C96	H101	1.101776
N100	C104	1.291745
N102	C103	1.293059
C103	H243	1.118425
C103	C116	1.465429
C104	C107	1.465495
C104	H244	1.119226
C105	H111	1.101268
C105	C110	1.421062
C105	C106	1.398125
C106	C107	1.415390
C106	H112	1.103809
C107	C108	1.418260
C108	H113	1.101313
C108	C109	1.390677
C109	H114	1.101245
C109	C110	1.425875
C110	C126	1.421399
C115	C116	1.416155
C115	C120	1.398101
C115	H121	1.103654
C116	C117	1.419115
C117	H122	1.101590
C117	C118	1.392300
C118	H123	1.101278
C118	C119	1.427003
C119	C120	1.421842
C119	C124	1.420976
C120	H125	1.101190
C124	C202	1.233716
C126	C204	1.233383
C127	C132	1.527076
C127	N131	1.387870
C127	C128	1.395377
C128	H133	1.095703
C128	C129	1.425564
C129	H134	1.095727
C129	C130	1.395577
C130	N131	1.388156
C130	C135	1.526487
N131	H216	1.032296
C132	C158	1.555024
C132	C184	1.548275
C132	C143	1.526841
C135	C159	1.555159
C135	C136	1.526232
C135	C162	1.548911
C136	N140	1.388579
C136	C137	1.395520
C137	C138	1.424856
C137	H141	1.095556
C138	H142	1.095530
C138	C139	1.395491
C139	N140	1.388735
C139	C155	1.526364
N140	H217	1.032887
C143	N147	1.389328
C143	C144	1.395393
C144	C145	1.424143
C144	H148	1.095357
C145	H149	1.095404
C145	C146	1.395665
C146	C157	1.526794
C146	N147	1.390102
N147	H218	1.032291
C150	C151	1.395409
C150	N154	1.388383
C150	C155	1.526888
C151	H156	1.095656
C151	C152	1.425722
C152	H219	1.095696
C152	C153	1.395466
C153	N154	1.388628
C153	C157	1.527544
N154	H220	1.032815
C155	C160	1.554941
C155	C194	1.548778
C157	C205	1.555078
C157	C172	1.549628
C158	H222	1.109496
C158	H236	1.110004
C158	H221	1.109619
C159	H237	1.109828
C159	H223	1.109706
C159	H224	1.109611
C160	H226	1.109557
C160	H225	1.109548
C160	H238	1.110028
C161	C162	1.413990
C161	H167	1.102114
C161	C166	1.399757
C162	C163	1.412158
C163	H168	1.101623
C163	C164	1.399986
C164	C165	1.420529
C164	H169	1.101438
C165	C166	1.421841
C165	C182	1.424635
C166	H170	1.101568
C171	C172	1.411132
C171	C176	1.400635
C171	H177	1.101333
C172	C173	1.414922
C173	H178	1.102667
C173	C174	1.399442
C174	H179	1.101748
C174	C175	1.421758
C175	C176	1.420201
C175	C180	1.424963
C176	H181	1.101376
C183	H189	1.101622
C183	C188	1.400188
C183	C184	1.410842
C184	C185	1.413642
C185	C186	1.397933
C185	H190	1.102472
C186	C187	1.420826
C186	H191	1.101651
C187	C188	1.419736
C187	C204	1.423214
C188	H192	1.101562
C193	C198	1.399076
C193	C194	1.413322
C193	H199	1.102280
C194	C195	1.411890
C195	C196	1.398735
C195	H200	1.101593
C196	H201	1.101484
C196	C197	1.420107
C197	C198	1.420672
C197	C202	1.423103
C198	H203	1.101671
C205	H227	1.109530
C205	H239	1.109865
C205	H228	1.109516
C229	H230	1.109750
C229	H240	1.110038
C229	H232	1.109873
N245	N246	1.169636
N245	N249	1.261285
C247	C251	1.439163
C247	C248	1.255534
C248	H250	1.087229
N249	C252	1.466844
C251	C266	1.418717
C251	C270	1.420915
C252	H254	1.113093
C252	H253	1.115121
C252	C255	1.523527
C255	C260	1.409469
C255	C256	1.409374
C256	H262	1.101435
C256	C257	1.397597
C257	N258	1.372532
C257	H263	1.100044
N258	C259	1.369449
N258	O261	1.317446
C259	C260	1.390103
C259	H264	1.098679
C260	H265	1.101712
C266	H272	1.099718
C266	C267	1.393006
C267	H273	1.099879
C267	N268	1.372643
N268	O271	1.319547
N268	C269	1.371878
C269	H274	1.099289
C269	C270	1.388904
C270	H275	1.099587

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-7368.698936	7369.072315	0.373379
y	-319.724998	320.282918	0.557920
z	-4295.563508	4296.916466	1.352958
μ [Debye]			3.8389

Quadrupole moment

	NUC	ELEC	TOTAL
xx	203074.704521	-203851.731017	-777.026496
yy	35024.559195	-35727.125447	-702.566252
zz	107733.434644	-108466.347137	-732.912493
xy	-6909.927431	6919.983132	10.055701
xz	108857.530934	-108931.496264	-73.965329
yz	-6978.027943	6960.446055	-17.581887


1/3 trace	-737.501747
Anisotropy	147.813948

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	-6668.410576789	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