EM_TERNARY_4b_5_TI1_SP

Title:	EM_TERNARY_4b_5_TI1_SP_TZVP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/113888
Program:	TURBOMOLE 7.8.1
Author:	Aragay, Gemma: Ballester, Pablo
Formula:	C146H113N17O2
Calculation type:	Single point
Method(s):	DFT (b-p, ri-j, gridsize:m3)

ATOM INFO

Atomic coordinates [Å]

278
EM_TERNARY_4b_5_TI1_SP_TZVP
C	-9.984358	2.580499	1.655113
C	-10.946741	3.563484	1.416093
C	-10.978010	3.811461	0.010607
C	-10.034852	2.977127	-0.592437
N	-9.447143	2.237924	0.423302
C	-9.488609	1.988326	2.975971
H	-11.563590	4.061399	2.172845
H	-11.621865	4.534588	-0.502715
C	-9.592093	2.888422	-2.053473
C	-9.961775	1.550191	-2.694327
C	-10.832249	1.281828	-3.752456
C	-10.778613	-0.118046	-4.019158
C	-9.875359	-0.691691	-3.121623
N	-9.397056	0.337840	-2.323568
H	-11.446831	2.015978	-4.285276
H	-11.348866	-0.648696	-4.789644
C	-9.861209	0.512197	3.112869
C	-10.754750	-0.096617	3.996553
C	-10.746340	-1.497867	3.733428
C	-9.847381	-1.731685	2.691247
N	-9.325350	-0.498762	2.326810
H	-11.358289	0.411966	4.756483
H	-11.340088	-2.255949	4.256432
C	-9.895495	-2.751503	-1.646804
C	-10.822874	-3.761924	-1.386479
C	-10.805514	-4.018325	0.017044
C	-9.867777	-3.162012	0.598001
N	-9.333840	-2.398180	-0.428950
C	-9.443261	-2.151208	-2.978758
H	-11.447444	-4.272542	-2.128259
C	-9.415181	-3.052414	2.053272
C	-10.167215	2.763448	4.139177
C	-10.306610	4.016886	-2.846526
C	-10.104573	-2.961512	-4.127537
C	-7.440707	4.112746	-1.324567
C	-8.070314	3.173111	-2.173871
C	-7.281584	2.568114	-3.175457
C	-5.913552	2.847655	-3.300301
C	-5.275968	3.759320	-2.421483
C	-6.073760	4.393462	-1.435429
H	-8.039325	4.617612	-0.548705
H	-7.752560	1.852997	-3.868268
H	-5.319738	2.311685	-4.058447
H	-5.586801	5.108413	-0.752533
C	-7.210655	-2.814647	3.360774
C	-7.883045	-3.254821	2.195783
C	-7.136174	-3.987691	1.248943
C	-5.769104	-4.232991	1.437703
C	-5.084608	-3.748186	2.578474
C	-5.846628	-3.056288	3.558017
H	-7.786986	-2.284171	4.137424
H	-7.640615	-4.381609	0.353010
H	-5.187148	-4.802813	0.695482
N	-3.706800	-4.000602	2.638852
H	-5.374795	-2.719644	4.495562
N	-3.895816	3.993368	-2.410922
C	-3.176869	3.915282	-3.483136
C	-2.915734	-3.349848	3.428732
C	0.544790	-4.666990	2.593159
C	-0.843574	-4.541040	2.623408
C	-1.467513	-3.577438	3.459104
C	-0.648427	-2.782595	4.298487
C	0.742537	-2.904666	4.276677
C	1.372429	-3.831125	3.400823
H	1.021852	-5.403960	1.927659
H	-1.487178	-5.170039	1.987789
H	-1.118441	-2.037885	4.963623
H	1.366683	-2.260859	4.915374
C	-0.961959	3.719848	-4.624023
C	-1.712519	3.981674	-3.451745
C	-1.013265	4.245051	-2.245548
C	0.378416	4.212297	-2.204701
C	1.134783	3.901008	-3.373927
C	0.435044	3.672914	-4.590227
H	-1.491242	3.526575	-5.573174
H	-1.603365	4.467701	-1.342319
H	0.914021	4.398475	-1.261392
C	2.551010	3.791806	-3.293706
H	1.006280	3.446707	-5.504218
C	2.790612	-3.862844	3.285533
C	-7.110051	1.299033	3.766744
C	-7.962384	2.231469	3.138407
C	-7.393772	3.461642	2.728357
C	-6.033117	3.736532	2.909365
C	-5.178095	2.796043	3.539411
C	-5.747014	1.569977	3.965731
H	-7.518906	0.331941	4.097619
H	-8.040202	4.211587	2.242728
H	-5.601146	4.691508	2.569502
H	-5.103032	0.796140	4.414721
C	-7.285004	-3.522013	-2.692680
C	-7.910629	-2.338343	-3.152083
C	-7.105689	-1.399971	-3.831728
C	-5.730624	-1.612097	-4.021021
C	-5.101886	-2.784080	-3.530213
C	-5.912227	-3.736732	-2.860741
H	-7.896282	-4.283657	-2.180905
H	-7.566871	-0.475731	-4.213264
H	-5.126044	-0.832940	-4.513538
N	-3.722138	-3.020963	-3.587734
H	-5.433117	-4.652705	-2.479053
N	-3.809484	3.088478	3.621554
C	-3.076007	2.672645	4.602908
C	-2.985821	-2.600504	-4.563879
C	0.649523	-2.189846	-5.550123
C	-0.747611	-2.137889	-5.580129
C	-1.524347	-2.742448	-4.561655
C	-0.852633	-3.448620	-3.530478
C	0.538744	-3.515626	-3.498897
C	1.324478	-2.864994	-4.496451
H	1.240659	-1.695760	-6.336926
H	-1.254163	-1.599423	-6.399700
H	-1.462359	-3.937303	-2.753872
H	1.051684	-4.057848	-2.689134
C	-0.835930	2.140227	5.574225
C	-1.616823	2.832083	4.615654
C	-0.946697	3.614207	3.639254
C	0.444996	3.650679	3.584161
C	1.232701	2.883951	4.494424
C	0.561120	2.154826	5.514113
H	-1.340665	1.553302	6.361207
H	-1.555942	4.181312	2.917448
H	0.956069	4.246193	2.812315
C	2.645457	2.814072	4.333522
H	1.154593	1.582871	6.244434
C	2.745768	-2.858459	-4.400104
C	10.056108	-0.673436	-3.152670
C	11.001662	-0.088934	-3.997296
C	10.958843	1.322205	-3.792593
C	9.987246	1.584323	-2.825253
N	9.454912	0.360230	-2.448137
C	9.641549	-2.138832	-3.020054
H	11.656772	-0.619106	-4.697593
H	11.575867	2.067252	-4.307308
C	9.491948	2.920074	-2.270615
C	9.896786	3.115657	-0.809683
C	10.800615	4.022833	-0.254254
C	10.805967	3.826537	1.157577
C	9.904950	2.801103	1.451497
N	9.368567	2.380221	0.242136
H	11.400982	4.755392	-0.804896
H	11.412775	4.381060	1.881865
C	10.033692	-2.731116	-1.666247
C	10.915928	-3.776213	-1.385560
C	10.926863	-3.973955	0.025467
C	10.051172	-3.048460	0.596187
N	9.520244	-2.302939	-0.448562
H	11.499670	-4.343554	-2.118655
H	11.520263	-4.719821	0.565380
C	10.025871	0.764358	2.948906
C	10.996204	0.234811	3.801504
C	11.043702	-1.175010	3.587430
C	10.102297	-1.491169	2.606127
N	9.498671	-0.299205	2.230987
C	9.527934	2.202497	2.806073
H	11.608758	0.800075	4.512712
C	9.676667	-2.857035	2.066202
C	10.373398	-2.949929	-4.126639
C	10.137171	4.060414	-3.106938
C	10.202776	3.060007	3.913810
C	7.324838	2.517452	-3.604838
C	7.960679	3.068138	-2.468521
C	7.178645	3.853882	-1.594212
C	5.811870	4.056208	-1.819835
C	5.169547	3.485051	-2.950748
C	5.961644	2.720802	-3.849674
H	7.922313	1.925497	-4.317232
H	7.659070	4.323973	-0.721535
H	5.219065	4.664616	-1.118825
H	5.488595	2.284273	-4.743767
C	7.381830	-3.900552	1.464301
C	8.162716	-3.092159	2.318841
C	7.550933	-2.593314	3.492365
C	6.207963	-2.854491	3.784132
C	5.410660	-3.631495	2.899661
C	6.034704	-4.168284	1.742150
H	7.846362	-4.332520	0.563523
H	8.151807	-1.988663	4.191450
H	5.752406	-2.449058	4.701759
C	4.014560	-3.800874	3.131806
H	5.440593	-4.789023	1.052874
C	3.770573	3.659498	-3.156365
C	7.359980	-3.325079	-2.704802
C	8.127518	-2.310780	-3.317787
C	7.499897	-1.520081	-4.309219
C	6.154604	-1.705849	-4.649430
C	5.370339	-2.696722	-3.996288
C	6.010122	-3.516661	-3.028294
H	7.837117	-3.978765	-1.957361
H	8.087998	-0.742095	-4.822813
H	5.685991	-1.071991	-5.419237
H	5.427539	-4.302529	-2.522309
C	7.407782	1.470557	4.072823
C	8.004053	2.291985	3.087104
C	7.193250	3.272085	2.473891
C	5.840547	3.416842	2.808190
C	5.239953	2.584917	3.791114
C	6.059932	1.611063	4.425403
H	8.026367	0.713575	4.582356
H	7.639455	3.943920	1.723751
H	5.227902	4.183826	2.309030
C	3.855400	2.713123	4.106296
H	5.621700	0.964271	5.202519
C	3.971159	-2.814156	-4.249111
C	10.409473	-3.951822	2.892098
H	-8.727369	1.510610	0.277789
H	-8.681545	0.223240	-1.586241
H	-8.608131	-0.357070	1.596977
H	-8.606691	-1.674799	-0.305726
H	-9.910529	3.841407	4.083755
H	-9.817404	2.369631	5.115533
H	-9.985619	3.999397	-3.908385
H	-10.047643	5.007859	-2.420037
H	-9.778499	-2.565384	-5.111223
H	-9.809301	-4.029099	-4.064400
H	8.718172	0.240907	-1.734282
H	8.631656	1.663868	0.142325
H	8.829661	-1.543340	-0.335318
H	11.697165	-1.884066	4.107987
H	8.775542	-0.207830	1.498776
H	10.071657	-4.016540	-4.082193
H	10.109872	-2.554789	-5.129100
H	9.786098	5.047359	-2.741944
H	9.853277	3.959241	-4.174759
H	9.854170	4.111144	3.848337
H	9.940944	2.666035	4.917331
H	10.100392	-4.960618	2.549599
H	10.153807	-3.855553	3.967342
C	-10.073116	-4.213966	2.848853
H	-9.764101	-5.190357	2.422420
H	-11.416338	-4.759763	0.544084
H	-9.756111	-4.180014	3.911534
H	-11.271669	2.662969	4.090725
H	-11.409243	3.892008	-2.807334
H	-11.211327	-2.898540	-4.069100
H	11.474231	-2.886839	-3.999034
H	11.244288	4.029031	-3.032733
H	11.307389	3.045860	3.806145
H	11.510167	-3.860378	2.780678
H	-11.180350	-4.143472	2.809321
H	-3.634661	3.765499	-4.493020
H	-3.277933	-2.535978	4.105878
H	-3.516960	2.138909	5.481693
H	-3.424587	-2.096303	-5.460906
N	0.568902	1.469529	1.012763
N	1.335618	2.214854	0.575377
C	2.364739	-1.471567	0.048603
C	1.235490	-1.939915	0.133294
N	-0.097519	0.584609	1.550212
H	0.247955	-2.370683	0.231772
C	-1.553956	0.558898	1.395541
H	-1.888000	-0.360641	1.917623
H	-2.013206	1.424546	1.929019
N	6.405879	-0.229845	-0.068160
C	5.765401	-0.363412	1.135793
C	4.429608	-0.734438	1.191932
C	3.697743	-0.974976	0.000755
C	4.369513	-0.747721	-1.226197
C	5.708523	-0.380013	-1.237420
O	7.701465	0.014936	-0.099922
H	6.388235	-0.185356	2.023870
H	3.955741	-0.864638	2.174745
H	3.851285	-0.890572	-2.185310
H	6.291191	-0.224728	-2.156504
C	-2.030569	0.529899	-0.078201
H	-1.535962	-0.310677	-0.609141
H	-1.717059	1.471457	-0.584292
O	-7.640874	-0.036063	-0.032618
N	-6.327530	0.098388	-0.079106
C	-5.755173	1.292166	0.264492
H	-6.454482	2.086636	0.558555
C	-4.375452	1.451188	0.235517
H	-3.967803	2.433383	0.518322
C	-3.530575	0.386057	-0.142295
C	-4.157134	-0.824105	-0.505122
H	-3.572043	-1.696470	-0.836491
C	-5.543939	-0.949384	-0.474872
H	-6.084462	-1.865651	-0.752223

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	1.396271
C1	N5	1.386837
C1	C6	1.530065
C2	H7	1.095945
C2	C3	1.427537
C3	H8	1.095884
C3	C4	1.396182
C4	C9	1.529225
C4	N5	1.386920
N5	H206	1.033555
C6	C82	1.553984
C6	C17	1.528570
C6	C32	1.553825
C9	C36	1.552854
C9	C10	1.529123
C9	C33	1.553351
C10	N14	1.387864
C10	C11	1.396202
C11	H15	1.095712
C11	C12	1.426062
C12	H16	1.095640
C12	C13	1.396605
C13	C29	1.528826
C13	N14	1.387660
N14	H207	1.033799
C17	N21	1.388190
C17	C18	1.396413
C18	C19	1.425765
C18	H22	1.095632
C19	H23	1.095792
C19	C20	1.396043
C20	C31	1.529095
C20	N21	1.387599
N21	H208	1.033023
C24	C25	1.395976
C24	C29	1.529370
C24	N28	1.386889
C25	H30	1.095928
C25	C26	1.426856
C26	C27	1.396473
C26	H231	1.095722
C27	C31	1.527963
C27	N28	1.386779
N28	H209	1.033059
C29	C92	1.553712
C29	C34	1.553583
C31	C46	1.552005
C31	C229	1.554036
C32	H211	1.109382
C32	H210	1.109484
C32	H233	1.110073
C33	H213	1.109497
C33	H234	1.110375
C33	H212	1.109453
C34	H214	1.109451
C34	H215	1.109466
C34	H235	1.110083
C35	C40	1.399870
C35	C36	1.414439
C35	H41	1.102359
C36	C37	1.411132
C37	H42	1.101452
C37	C38	1.401871
C38	C39	1.417734
C38	H43	1.102118
C39	C40	1.418065
C39	N56	1.399897
C40	H44	1.102103
C45	C50	1.399238
C45	H51	1.103063
C45	C46	1.415297
C46	C47	1.411177
C47	H52	1.101058
C47	C48	1.401672
C48	C49	1.415955
C48	H53	1.101936
C49	N54	1.402039
C49	C50	1.420880
C50	H55	1.102246
N54	C58	1.293513
N56	C57	1.293301
C57	C70	1.466191
C57	H241	1.118872
C58	H242	1.118972
C58	C61	1.466310
C59	H65	1.101636
C59	C64	1.426877
C59	C60	1.394394
C60	C61	1.419935
C60	H66	1.101761
C61	C62	1.416772
C62	C63	1.396480
C62	H67	1.103591
C63	H68	1.100899
C63	C64	1.422045
C64	C80	1.423215
C69	H75	1.103803
C69	C70	1.416378
C69	C74	1.398200
C70	C71	1.418885
C71	H76	1.101642
C71	C72	1.392665
C72	C73	1.426913
C72	H77	1.100621
C73	C74	1.421635
C73	C78	1.422694
C74	H79	1.101300
C78	C182	1.234384
C80	C180	1.235120
C81	C82	1.410927
C81	H87	1.100867
C81	C86	1.403879
C82	C83	1.415904
C83	H88	1.102781
C83	C84	1.399896
C84	C85	1.418640
C84	H89	1.101855
C85	N102	1.401914
C85	C86	1.417271
C86	H90	1.102329
C91	H97	1.102578
C91	C92	1.415462
C91	C96	1.399594
C92	C93	1.410811
C93	H98	1.101126
C93	C94	1.404149
C94	H99	1.102350
C94	C95	1.417656
C95	C96	1.418587
C95	N100	1.401117
C96	H101	1.101924
N100	C104	1.292984
N102	C103	1.293817
C103	C116	1.467925
C103	H243	1.118739
C104	H244	1.118656
C104	C107	1.468353
C105	C106	1.398422
C105	H111	1.101191
C105	C110	1.421835
C106	C107	1.416368
C106	H112	1.103738
C107	C108	1.418875
C108	H113	1.101678
C108	C109	1.393347
C109	C110	1.426819
C109	H114	1.101285
C110	C126	1.424566
C115	H121	1.103893
C115	C116	1.416798
C115	C120	1.398419
C116	C117	1.419205
C117	H122	1.101722
C117	C118	1.393261
C118	C119	1.427210
C118	H123	1.100718
C119	C124	1.423605
C119	C120	1.422114
C120	H125	1.101232
C124	C202	1.235227
C126	C204	1.235453
C127	C132	1.528669
C127	N131	1.387901
C127	C128	1.396105
C128	C129	1.426552
C128	H133	1.095750
C129	C130	1.395870
C129	H134	1.095785
C130	N131	1.387084
C130	C135	1.528782
N131	H216	1.032769
C132	C184	1.552579
C132	C158	1.554995
C132	C143	1.528846
C135	C162	1.551088
C135	C136	1.528551
C135	C159	1.554389
C136	N140	1.387878
C136	C137	1.395843
C137	H141	1.095577
C137	C138	1.425422
C138	H142	1.095584
C138	C139	1.396330
C139	N140	1.388309
C139	C155	1.528184
N140	H217	1.032552
C143	C144	1.396192
C143	N147	1.389143
C144	C145	1.424858
C144	H148	1.095472
C145	C146	1.396100
C145	H149	1.095420
C146	C157	1.529000
C146	N147	1.388952
N147	H218	1.032822
C150	C151	1.396026
C150	C155	1.528590
C150	N154	1.387268
C151	H156	1.095702
C151	C152	1.426772
C152	H219	1.095790
C152	C153	1.396121
C153	C157	1.529140
C153	N154	1.387758
N154	H220	1.033150
C155	C194	1.552159
C155	C160	1.554933
C157	C172	1.552790
C157	C205	1.554885
C158	H222	1.109283
C158	H236	1.109998
C158	H221	1.109361
C159	H223	1.109294
C159	H237	1.110045
C159	H224	1.109538
C160	H226	1.109425
C160	H238	1.109938
C160	H225	1.109371
C161	H167	1.102221
C161	C166	1.399855
C161	C162	1.413777
C162	C163	1.411874
C163	H168	1.101526
C163	C164	1.399970
C164	H169	1.101360
C164	C165	1.420480
C165	C182	1.424724
C165	C166	1.421114
C166	H170	1.101696
C171	C172	1.411921
C171	H177	1.101720
C171	C176	1.401296
C172	C173	1.414314
C173	C174	1.398896
C173	H178	1.102439
C174	H179	1.101793
C174	C175	1.421870
C175	C180	1.425369
C175	C176	1.420354
C176	H181	1.101538
C183	C188	1.401238
C183	H189	1.101650
C183	C184	1.411973
C184	C185	1.414938
C185	H190	1.102226
C185	C186	1.400024
C186	C187	1.422496
C186	H191	1.101807
C187	C188	1.420787
C187	C204	1.426679
C188	H192	1.101368
C193	H199	1.102403
C193	C194	1.414895
C193	C198	1.400269
C194	C195	1.412100
C195	H200	1.101441
C195	C196	1.400898
C196	C197	1.420898
C196	H201	1.101254
C197	C202	1.425750
C197	C198	1.422350
C198	H203	1.101951
C205	H227	1.109282
C205	H239	1.110092
C205	H228	1.109406
C229	H230	1.109358
C229	H232	1.109475
C229	H240	1.110181
N245	N246	1.155279
N245	N249	1.231281
C247	C248	1.225449
C247	C257	1.423303
C248	H250	1.081889
N249	C251	1.464852
C251	H253	1.115731
C251	C265	1.549166
C251	H252	1.108922
N254	O260	1.318890
N254	C259	1.369680
N254	C255	1.370239
C255	C256	1.387499
C255	H261	1.099230
C256	H262	1.098829
C256	C257	1.418587
C257	C258	1.417156
C258	H263	1.099484
C258	C259	1.388627
C259	H264	1.099241
C265	H267	1.113978
C265	C274	1.508250
C265	H266	1.110451
O268	N269	1.321026
N269	C277	1.366920
N269	C270	1.367757
C270	H271	1.098493
C270	C272	1.389158
C272	C274	1.411051
C272	H273	1.100392
C274	C275	1.410216
C275	H276	1.101435
C275	C277	1.392781
C277	H278	1.099378

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-18.942673	20.328239	1.385566
y	-3.812524	3.663227	-0.149297
z	-2.221086	2.060498	-0.160588
μ [Debye]			3.5656

Quadrupole moment

	NUC	ELEC	TOTAL
xx	212604.359725	-213423.748050	-819.388325
yy	32707.449636	-33431.171468	-723.721832
zz	36785.640688	-37468.836747	-683.196059
xy	-612.609645	605.909387	-6.700259
xz	-995.993281	996.459327	0.466047
yz	160.104562	-159.590892	0.513670


1/3 trace	-742.102072
Anisotropy	121.686065

Orbitals specifications


Serial	1
Label	a
Occupied orbitals	562
Secondary orbitals	5231
Number of basis functions	5793

Frontier orbitals

All Homo/Lumo range:

Final results


Total energy b-p	-6715.048804190	Eh

Report data

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GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Symmetry

Bond distances

JOB |

Electrostatic moments

Charge

Dipole moment

Quadrupole moment

Orbitals specifications

Frontier orbitals

Final results