EM_TERNARY_4a_5

Title:	EM_TERNARY_4a_5_TI1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/113885
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_TERNARY_4a_5_TI1
C	-9.981517	2.951262	0.970916
C	-10.951051	3.813172	0.454358
C	-10.965508	3.655336	-0.964070
C	-10.004800	2.698534	-1.296771
N	-9.423690	2.282382	-0.108571
C	-9.500768	2.766717	2.410657
H	-11.582997	4.494967	1.034541
H	-11.609999	4.195113	-1.667160
C	-9.542371	2.206002	-2.668860
C	-9.930263	0.748842	-2.919926
C	-10.820100	0.217639	-3.855427
C	-10.808686	-1.201214	-3.714043
C	-9.911357	-1.522729	-2.693646
N	-9.393801	-0.324409	-2.222400
H	-11.422291	0.788706	-4.570701
H	-11.400925	-1.912061	-4.301029
C	-9.841940	1.378920	2.951895
C	-10.707054	1.022894	3.988255
C	-10.658258	-0.394768	4.132383
C	-9.763622	-0.891193	3.182808
N	-9.284788	0.200474	2.472461
H	-11.317393	1.710240	4.584440
H	-11.224928	-0.988540	4.858094
C	-9.902492	-3.082892	-0.698551
C	-10.845566	-3.947894	-0.140592
C	-10.794715	-3.795541	1.276873
C	-9.820610	-2.839206	1.569136
N	-9.297135	-2.415089	0.356719
C	-9.497170	-2.893899	-2.160761
H	-11.503626	-4.627797	-0.693231
C	-9.323408	-2.331768	2.923040
C	-10.214322	3.821025	3.301067
C	-10.228456	3.079842	-3.755082
C	-10.215286	-3.979946	-3.008810
C	-7.412161	3.602955	-2.304256
C	-8.016355	2.438631	-2.833986
C	-7.200765	1.560270	-3.577952
C	-5.834161	1.812953	-3.766478
C	-5.227748	2.968600	-3.213726
C	-6.048118	3.859515	-2.477229
H	-8.031614	4.312721	-1.731626
H	-7.645597	0.650775	-4.009996
H	-5.218951	1.076705	-4.309250
H	-5.582547	4.758662	-2.042656
C	-7.016462	-1.642574	3.868192
C	-7.786299	-2.497557	3.049687
C	-7.123846	-3.581156	2.429350
C	-5.748325	-3.781542	2.590165
C	-4.975927	-2.921460	3.410394
C	-5.641112	-1.843247	4.048804
H	-7.512165	-0.799955	4.376302
H	-7.706136	-4.276748	1.803780
H	-5.234973	-4.617556	2.088887
N	-3.599436	-3.157860	3.482944
H	-5.066892	-1.130380	4.663241
N	-3.854335	3.235689	-3.275862
C	-3.123316	2.862982	-4.275505
C	-2.882326	-2.806445	4.498839
C	0.641718	-3.608377	3.364858
C	-0.749425	-3.563183	3.410758
C	-1.420919	-2.941333	4.494949
C	-0.645805	-2.405120	5.551754
C	0.751701	-2.433070	5.506611
C	1.425860	-3.015404	4.398979
H	1.156253	-4.083064	2.514710
H	-1.362682	-3.994831	2.603756
H	-1.153915	-1.935703	6.411960
H	1.343603	-1.988391	6.321930
C	-0.878956	2.378554	-5.262725
C	-1.663676	3.007644	-4.265732
C	-1.001026	3.724730	-3.235196
C	0.390118	3.773152	-3.180665
C	1.182627	3.088019	-4.148645
C	0.517102	2.406620	-5.204555
H	-1.379276	1.833251	-6.081603
H	-1.617554	4.237407	-2.479830
H	0.896987	4.327831	-2.375247
C	2.599063	3.053238	-4.027629
H	1.116196	1.886840	-5.968049
C	2.842753	-2.966993	4.276688
C	-7.138983	2.375537	3.405857
C	-7.982733	3.074950	2.517539
C	-7.409178	4.127505	1.764375
C	-6.044871	4.430652	1.853948
C	-5.192315	3.702655	2.723494
C	-5.772579	2.674964	3.508672
H	-7.559836	1.562248	4.017006
H	-8.050302	4.701682	1.075089
H	-5.604851	5.234515	1.241852
H	-5.134290	2.061538	4.165293
C	-7.302789	-4.097530	-1.543416
C	-7.977034	-3.148770	-2.347046
C	-7.236564	-2.513120	-3.367733
C	-5.869736	-2.772397	-3.553824
C	-5.184662	-3.683386	-2.709454
C	-5.935285	-4.347898	-1.705855
H	-7.865061	-4.630881	-0.760237
H	-7.745918	-1.788742	-4.023707
H	-5.312775	-2.217511	-4.326506
N	-3.801108	-3.888451	-2.725610
H	-5.408487	-5.058661	-1.049394
N	-3.815818	3.961338	2.682129
C	-3.058218	3.794364	3.716957
C	-3.077166	-3.807776	-3.793218
C	0.566972	-3.626241	-4.827879
C	-0.830183	-3.649977	-4.893423
C	-1.611662	-3.883038	-3.735571
C	-0.944749	-4.141740	-2.509918
C	0.445693	-4.133080	-2.438942
C	1.234644	-3.849736	-3.593059
H	1.162190	-3.419630	-5.730964
H	-1.333197	-3.461860	-5.857760
H	-1.557879	-4.336633	-1.616324
H	0.954679	-4.322793	-1.481011
C	-0.813474	3.538091	4.779629
C	-1.595529	3.884116	3.650345
C	-0.927903	4.257049	2.455130
C	0.463344	4.247899	2.382192
C	1.252120	3.851694	3.503518
C	0.582599	3.514876	4.711808
H	-1.317154	3.259589	5.721349
H	-1.539781	4.545912	1.585829
H	0.973229	4.531095	1.447863
C	2.668012	3.762568	3.388788
H	1.177106	3.222059	5.591248
C	2.650673	-3.754305	-3.477440
C	10.008255	-1.380912	-2.851462
C	10.969311	-1.050204	-3.808370
C	10.960011	0.367758	-3.963969
C	9.993820	0.886587	-3.100469
N	9.433017	-0.190848	-2.430724
C	9.561810	-2.752286	-2.346535
H	11.613172	-1.754023	-4.347705
H	11.595476	0.946200	-4.643781
C	9.537533	2.330248	-2.899648
C	9.959212	2.873691	-1.535416
C	10.874531	3.880530	-1.224976
C	10.881622	4.043177	0.191163
C	9.971029	3.134172	0.732539
N	9.427110	2.428993	-0.333034
H	11.480827	4.445712	-1.941527
H	11.495354	4.755100	0.753843
C	9.985037	-2.988842	-0.897245
C	10.893845	-3.916256	-0.384745
C	10.938962	-3.749641	1.029671
C	10.057369	-2.721752	1.369708
N	9.491575	-2.271025	0.184046
H	11.473204	-4.642149	-0.965590
H	11.557116	-4.327444	1.725385
C	10.071590	1.546369	2.700548
C	11.032868	1.242707	3.665750
C	11.069324	-0.175999	3.814144
C	10.129904	-0.722945	2.938466
N	9.537330	0.339831	2.271273
C	9.587370	2.904710	2.193709
H	11.647151	1.964812	4.215369
C	9.699554	-2.177785	2.752445
C	10.241075	-3.838359	-3.227452
C	10.202734	3.205828	-3.998113
C	10.265392	4.012484	3.047634
C	7.322242	1.629340	-4.021011
C	8.008964	2.471205	-3.117304
C	7.281601	3.519154	-2.510643
C	5.916561	3.701080	-2.761003
C	5.220553	2.834830	-3.646049
C	5.958739	1.802460	-4.285556
H	7.876669	0.825985	-4.531667
H	7.807689	4.212906	-1.835149
H	5.368545	4.521758	-2.271738
H	5.441320	1.132370	-4.990378
C	7.397481	-3.316036	2.421282
C	8.188452	-2.341510	3.067418
C	7.590199	-1.591483	4.106717
C	6.253003	-1.785099	4.470565
C	5.446091	-2.737291	3.789564
C	6.053539	-3.510400	2.764600
H	7.852347	-3.941389	1.636940
H	8.197363	-0.844073	4.643454
H	5.808971	-1.190131	5.284944
C	4.059265	-2.880785	4.083942
H	5.452195	-4.267865	2.237665
C	3.820236	2.974615	-3.865927
C	7.256987	-3.736561	-1.686433
C	8.036177	-2.943425	-2.556014
C	7.406057	-2.421276	-3.710094
C	6.052984	-2.660438	-3.977534
C	5.262194	-3.434164	-3.083969
C	5.898817	-3.976002	-1.935544
H	7.731740	-4.182800	-0.798577
H	8.001981	-1.822020	-4.417860
H	5.586148	-2.244516	-4.884512
H	5.309736	-4.591118	-1.237058
C	7.474301	2.571750	3.623753
C	8.062481	3.065148	2.434763
C	7.238920	3.793819	1.550004
C	5.878453	3.993911	1.816665
C	5.284005	3.480880	2.999968
C	6.119364	2.776689	3.910659
H	8.103994	2.018009	4.339816
H	7.676366	4.215082	0.632247
H	5.253536	4.554214	1.103573
C	3.887668	3.643914	3.235878
H	5.687110	2.385595	4.845562
C	3.867668	-3.627700	-3.310860
C	10.442086	-3.039792	3.811968
H	-8.689445	1.557754	-0.039993
H	-8.677967	-0.241117	-1.480834
H	-8.565358	0.143688	1.733032
H	-8.540435	-1.718765	0.259476
H	-9.979299	4.845743	2.946433
H	-9.871296	3.728018	4.352138
H	-9.894759	2.764769	-4.765198
H	-9.960512	4.147351	-3.614271
H	-9.921924	-3.888143	-4.074966
H	-9.930760	-4.991917	-2.654144
H	8.677967	-0.117782	-1.730383
H	8.686007	1.715509	-0.247991
H	8.776802	-1.528255	0.115163
H	11.715305	-0.735792	4.499597
H	8.820523	0.245218	1.533675
H	9.918737	-4.849512	-2.904320
H	9.956474	-3.702534	-4.291181
H	9.877738	4.261686	-3.895619
H	9.908333	2.843631	-5.004489
H	9.923578	5.013860	2.714370
H	10.000547	3.889334	4.117989
H	10.132816	-4.101570	3.725099
H	10.195015	-2.687695	4.834447
C	-9.937336	-3.230875	4.032338
H	-9.630974	-4.286530	3.880787
H	-11.408025	-4.336387	2.006358
H	-9.581819	-2.901369	5.030314
H	-11.315461	3.682462	3.273646
H	-11.333236	2.984478	-3.701362
H	-11.318167	-3.875831	-2.935444
H	11.346346	-3.776580	-3.148039
H	11.309281	3.168201	-3.918569
H	11.370080	3.964647	2.951573
H	11.541588	-2.977210	3.671966
H	-11.046154	-3.180403	4.018120
H	-3.562698	2.387141	-5.187314
H	-3.329701	-2.365567	5.424868
H	-3.481519	3.545011	4.721808
H	-3.524724	-3.662894	-4.808687
N	-0.350930	-0.391359	-1.943763
N	0.598572	-0.462831	-2.592756
C	2.223374	-0.692776	0.745474
C	1.047730	-0.926529	1.004001
N	-1.358255	-0.475830	-1.236282
H	0.009430	-1.147188	1.217420
C	3.607760	-0.449913	0.509730
C	-2.063029	0.759109	-0.872656
H	-1.573008	1.228572	0.014613
H	-2.008690	1.509777	-1.697945
C	-3.518001	0.490393	-0.556971
C	-4.124753	-0.766231	-0.732084
C	-5.488762	-0.931876	-0.492137
N	-6.263072	0.122159	-0.093769
C	-5.690183	1.347131	0.119070
C	-4.333480	1.545844	-0.101706
O	-7.564873	-0.030647	0.074494
H	-3.541033	-1.635072	-1.073268
H	-6.020840	-1.886093	-0.616901
H	-6.374900	2.138656	0.452835
H	-3.924845	2.551310	0.083957
C	4.204672	-0.641492	-0.762619
C	5.571487	-0.454638	-0.934930
N	6.369261	-0.076840	0.114117
C	5.815698	0.153229	1.346165
C	4.457745	-0.028225	1.563529
O	7.670911	0.051939	-0.052545
H	3.598516	-0.954147	-1.625727
H	6.094819	-0.607451	-1.889883
H	6.519427	0.472250	2.127095
H	4.054695	0.150156	2.570081

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	C6	1.529062
C1	C2	1.396323
C1	N5	1.387034
C2	H7	1.095816
C2	C3	1.427255
C3	C4	1.396108
C3	H8	1.095931
C4	N5	1.386611
C4	C9	1.529398
N5	H206	1.033877
C6	C82	1.552695
C6	C17	1.528174
C6	C32	1.553562
C9	C10	1.528663
C9	C36	1.552452
C9	C33	1.553765
C10	C11	1.396119
C10	N14	1.387877
C11	H15	1.095613
C11	C12	1.425925
C12	C13	1.396346
C12	H16	1.095720
C13	N14	1.387770
C13	C29	1.528275
N14	H207	1.034058
C17	N21	1.388888
C17	C18	1.396144
C18	H22	1.095626
C18	C19	1.425805
C19	C20	1.395888
C19	H23	1.095599
C20	N21	1.387664
C20	C31	1.528569
N21	H208	1.033227
C24	C29	1.529072
C24	C25	1.396043
C24	N28	1.387808
C25	C26	1.426536
C25	H30	1.095774
C26	C27	1.396021
C26	H231	1.095816
C27	C31	1.528974
C27	N28	1.387032
N28	H209	1.032917
C29	C92	1.552570
C29	C34	1.553827
C31	C46	1.551202
C31	C229	1.554298
C32	H233	1.110161
C32	H210	1.109526
C32	H211	1.109535
C33	H213	1.109593
C33	H234	1.110188
C33	H212	1.109486
C34	H215	1.109426
C34	H235	1.110211
C34	H214	1.109584
C35	C40	1.398698
C35	H41	1.102449
C35	C36	1.414678
C36	C37	1.410742
C37	H42	1.100781
C37	C38	1.402497
C38	H43	1.102337
C38	C39	1.417318
C39	C40	1.417450
C39	N56	1.400522
C40	H44	1.101850
C45	C50	1.401598
C45	H51	1.101773
C45	C46	1.411948
C46	C47	1.413453
C47	H52	1.101929
C47	C48	1.399312
C48	C49	1.417433
C48	H53	1.101694
C49	N54	1.398526
C49	C50	1.418655
C50	H55	1.102470
N54	C58	1.292201
N56	C57	1.293284
C57	H241	1.118426
C57	C70	1.466824
C58	H242	1.118949
C58	C61	1.467625
C59	C60	1.392634
C59	H65	1.101283
C59	C64	1.426850
C60	C61	1.418827
C60	H66	1.101661
C61	C62	1.416038
C62	C63	1.398514
C62	H67	1.103849
C63	H68	1.101286
C63	C64	1.421427
C64	C80	1.422984
C69	H75	1.103738
C69	C70	1.416169
C69	C74	1.397551
C70	C71	1.419620
C71	H76	1.101600
C71	C72	1.393055
C72	C73	1.426346
C72	H77	1.101491
C73	C78	1.422022
C73	C74	1.422032
C74	H79	1.100912
C78	C182	1.234338
C80	C180	1.234700
C81	H87	1.100936
C81	C82	1.410745
C81	C86	1.402600
C82	C83	1.415660
C83	H88	1.102650
C83	C84	1.400448
C84	C85	1.418782
C84	H89	1.102032
C85	N102	1.401204
C85	C86	1.417518
C86	H90	1.102205
C91	C92	1.414417
C91	H97	1.101809
C91	C96	1.399692
C92	C93	1.412142
C93	H98	1.102029
C93	C94	1.403593
C94	H99	1.102334
C94	C95	1.418516
C95	N100	1.398761
C95	C96	1.418529
C96	H101	1.101654
N100	C104	1.292435
N102	C103	1.293332
C103	C116	1.466953
C103	H243	1.118520
C104	H244	1.119141
C104	C107	1.468567
C105	C110	1.421449
C105	H111	1.101152
C105	C106	1.398893
C106	H112	1.103792
C106	C107	1.416210
C107	C108	1.419128
C108	H113	1.101101
C108	C109	1.392279
C109	H114	1.101222
C109	C110	1.426434
C110	C126	1.423942
C115	H121	1.103673
C115	C116	1.416555
C115	C120	1.397913
C116	C117	1.418923
C117	H122	1.101599
C117	C118	1.393188
C118	C119	1.427066
C118	H123	1.101433
C119	C120	1.421854
C119	C124	1.423325
C120	H125	1.101178
C124	C202	1.234918
C126	C204	1.234850
C127	N131	1.387145
C127	C132	1.528049
C127	C128	1.395947
C128	H133	1.095810
C128	C129	1.426504
C129	H134	1.095699
C129	C130	1.395830
C130	N131	1.387056
C130	C135	1.527312
N131	H216	1.032432
C132	C143	1.528241
C132	C184	1.551763
C132	C158	1.554661
C135	C162	1.550408
C135	C159	1.554271
C135	C136	1.527832
C136	C137	1.395674
C136	N140	1.388024
C137	H141	1.095660
C137	C138	1.425467
C138	C139	1.395908
C138	H142	1.095495
C139	C155	1.528026
C139	N140	1.388731
N140	H217	1.032242
C143	C144	1.395954
C143	N147	1.388508
C144	H148	1.095425
C144	C145	1.424910
C145	H149	1.095441
C145	C146	1.396204
C146	C157	1.528363
C146	N147	1.388911
N147	H218	1.033127
C150	C155	1.528543
C150	C151	1.395666
C150	N154	1.387604
C151	C152	1.426911
C151	H156	1.095838
C152	H219	1.095676
C152	C153	1.395877
C153	C157	1.528517
C153	N154	1.387726
N154	H220	1.032868
C155	C194	1.552138
C155	C160	1.554370
C157	C172	1.552238
C157	C205	1.554669
C158	H236	1.109841
C158	H222	1.109488
C158	H221	1.109390
C159	H224	1.109348
C159	H237	1.110040
C159	H223	1.109487
C160	H225	1.109349
C160	H238	1.109888
C160	H226	1.109491
C161	H167	1.101607
C161	C166	1.399677
C161	C162	1.413156
C162	C163	1.412549
C163	H168	1.101977
C163	C164	1.399682
C164	H169	1.101460
C164	C165	1.420607
C165	C182	1.424350
C165	C166	1.421153
C166	H170	1.101597
C171	H177	1.101436
C171	C172	1.411676
C171	C176	1.400652
C172	C173	1.414422
C173	C174	1.399274
C173	H178	1.102431
C174	H179	1.101982
C174	C175	1.421809
C175	C180	1.424970
C175	C176	1.420296
C176	H181	1.101375
C183	H189	1.101276
C183	C184	1.411515
C183	C188	1.401432
C184	C185	1.414776
C185	H190	1.102346
C185	C186	1.399831
C186	C187	1.422132
C186	H191	1.101607
C187	C204	1.426057
C187	C188	1.420478
C188	H192	1.101484
C193	H199	1.102674
C193	C194	1.415308
C193	C198	1.400060
C194	C195	1.411386
C195	H200	1.100499
C195	C196	1.400720
C196	H201	1.101345
C196	C197	1.420133
C197	C198	1.422346
C197	C202	1.425479
C198	H203	1.101745
C205	H228	1.109271
C205	H239	1.110145
C205	H227	1.109309
C229	H230	1.109610
C229	H232	1.109470
C229	H240	1.110058
N245	N246	1.152326
N245	N249	1.233843
C247	C251	1.425161
C247	C248	1.226220
C248	H250	1.082730
N249	C252	1.467652
C251	C266	1.418407
C251	C270	1.418023
C252	H254	1.116941
C252	C255	1.512881
C252	H253	1.117033
C255	C260	1.409343
C255	C256	1.406384
C256	C257	1.394823
C256	H262	1.100918
C257	N258	1.367202
C257	H263	1.099638
N258	O261	1.321495
N258	C259	1.368962
C259	H264	1.098521
C259	C260	1.388839
C260	H265	1.101098
C266	C267	1.390248
C266	H272	1.100061
C267	H273	1.099619
C267	N268	1.371012
N268	O271	1.318579
N268	C269	1.370148
C269	H274	1.098571
C269	C270	1.387158
C270	H275	1.098825

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-14.793628	16.272339	1.478711
y	5.031833	-4.585213	0.446620
z	-10.016956	10.017180	0.000223
μ [Debye]			3.9262

Quadrupole moment

	NUC	ELEC	TOTAL
xx	212203.757787	-213023.148792	-819.391005
yy	32943.173799	-33655.659879	-712.486081
zz	36685.322653	-37356.846456	-671.523803
xy	407.765867	-410.762070	-2.996203
xz	-726.825650	732.307907	5.482258
yz	695.628552	-686.868172	8.760380


1/3 trace	-734.466963
Anisotropy	133.540145

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	-6668.437822809	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