EM_6b(AE)_TI1_SP

Title:	EM_6b(AE)_TI1_SP_TZVP
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/113887
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_6b(AE)_TI1_SP_TZVP
C	-9.949076	2.563637	1.651679
C	-10.860716	3.583821	1.372009
C	-10.822858	3.830197	-0.033827
C	-9.888574	2.957709	-0.596045
N	-9.376657	2.196605	0.443215
C	-9.510793	1.973161	2.993932
H	-11.486438	4.109124	2.102657
H	-11.415954	4.576638	-0.574265
C	-9.397659	2.835410	-2.039727
C	-9.854648	1.527430	-2.686932
C	-10.748248	1.320064	-3.739656
C	-10.821226	-0.083480	-3.981944
C	-9.971808	-0.720562	-3.075106
N	-9.399860	0.276062	-2.296249
H	-11.298754	2.096851	-4.281926
H	-11.435542	-0.574068	-4.745292
C	-9.919270	0.507339	3.136521
C	-10.834068	-0.079287	4.013884
C	-10.842185	-1.483758	3.765397
C	-9.932161	-1.740159	2.738012
N	-9.388276	-0.519071	2.368692
H	-11.440094	0.446283	4.760215
H	-11.455070	-2.227821	4.286680
C	-10.074860	-2.778928	-1.586686
C	-11.019627	-3.766033	-1.298176
C	-10.973468	-4.018779	0.105503
C	-10.001426	-3.183115	0.659090
N	-9.475054	-2.435875	-0.383711
C	-9.636646	-2.205934	-2.936121
H	-11.674732	-4.264376	-2.021665
C	-9.516388	-3.068274	2.104333
C	-10.200437	2.778200	4.129087
C	-9.999684	4.012231	-2.856777
C	-10.384264	-2.977728	-4.057704
C	-7.195139	3.907402	-1.235218
C	-7.855907	3.016076	-2.112851
C	-7.078513	2.395023	-3.114023
C	-5.700144	2.636046	-3.231123
C	-5.039557	3.515325	-2.336703
C	-5.818558	4.140679	-1.330371
H	-7.780212	4.421947	-0.455610
H	-7.567799	1.706661	-3.821623
H	-5.117489	2.103828	-4.000968
H	-5.312220	4.822970	-0.628729
C	-7.275759	-2.809292	3.347785
C	-7.981648	-3.270687	2.211201
C	-7.259864	-4.015036	1.253310
C	-5.884637	-4.242780	1.397655
C	-5.166082	-3.721568	2.500880
C	-5.901810	-3.027816	3.498761
H	-7.831473	-2.276664	4.137671
H	-7.790382	-4.428758	0.381748
H	-5.323190	-4.818870	0.644782
N	-3.782432	-3.942152	2.515218
H	-5.399424	-2.674424	4.414097
N	-3.657812	3.742991	-2.340322
C	-2.968925	3.812438	-3.432162
C	-2.973747	-3.210596	3.210097
C	0.472450	-4.575926	2.381359
C	-0.914753	-4.437678	2.424747
C	-1.521161	-3.418827	3.205596
C	-0.683240	-2.564183	3.964734
C	0.707250	-2.697692	3.930759
C	1.318676	-3.698196	3.123164
H	0.932151	-5.364840	1.764941
H	-1.571977	-5.106431	1.846525
H	-1.137010	-1.773399	4.586704
H	1.344546	-2.018855	4.518536
C	-0.779575	3.925258	-4.646591
C	-1.505373	3.944676	-3.429881
C	-0.782898	4.060843	-2.215215
C	0.608443	4.126756	-2.213529
C	1.342693	4.067811	-3.433836
C	0.618724	3.980798	-4.654317
H	-1.326115	3.848416	-5.602688
H	-1.345504	4.082945	-1.269354
H	1.157997	4.181616	-1.262241
C	2.768489	4.045291	-3.394492
H	1.170640	3.946331	-5.606910
C	2.737862	-3.775347	3.033553
C	-7.169804	1.234843	3.853117
C	-7.982227	2.177124	3.187498
C	-7.366795	3.373934	2.747605
C	-5.995592	3.596790	2.916590
C	-5.176219	2.637058	3.565257
C	-5.795827	1.455080	4.042272
H	-7.619097	0.297358	4.215577
H	-7.983030	4.134767	2.240378
H	-5.524577	4.520740	2.544338
H	-5.182927	0.671530	4.517538
C	-7.525074	-3.665571	-2.689803
C	-8.123121	-2.474158	-3.164590
C	-7.309464	-1.584539	-3.898159
C	-5.943574	-1.835989	-4.098621
C	-5.333477	-2.999676	-3.565535
C	-6.160137	-3.919772	-2.870950
H	-8.148098	-4.394207	-2.145069
H	-7.755284	-0.662570	-4.303910
H	-5.327834	-1.085431	-4.620860
N	-3.952018	-3.232042	-3.576044
H	-5.697264	-4.833059	-2.463701
N	-3.795348	2.865660	3.604835
C	-3.047054	2.463056	4.579729
C	-3.177877	-2.813882	-4.523913
C	0.487875	-2.251426	-5.283764
C	-0.904516	-2.266391	-5.405172
C	-1.716236	-2.904717	-4.435559
C	-1.080134	-3.577777	-3.359819
C	0.307950	-3.580537	-3.239805
C	1.125547	-2.894410	-4.186837
H	1.105590	-1.731063	-6.032125
H	-1.381785	-1.752234	-6.257264
H	-1.713535	-4.094243	-2.621078
H	0.792070	-4.103327	-2.399633
C	-0.786160	2.000786	5.556947
C	-1.584197	2.586031	4.542195
C	-0.932080	3.251904	3.472427
C	0.457956	3.297422	3.398075
C	1.264060	2.663211	4.389344
C	0.610773	2.030689	5.483886
H	-1.275731	1.499058	6.409943
H	-1.551811	3.722933	2.693615
H	0.950818	3.799348	2.552259
C	2.679795	2.638993	4.240331
H	1.218140	1.555718	6.270421
C	2.536621	-2.830223	-4.016100
C	9.980177	-0.740665	-3.124439
C	10.956394	-0.229144	-3.981153
C	11.008080	1.183029	-3.790553
C	10.062358	1.521067	-2.820031
N	9.454411	0.336514	-2.425509
C	9.497154	-2.181168	-2.947328
H	11.572717	-0.808638	-4.677513
H	11.669197	1.879452	-4.318197
C	9.659791	2.902055	-2.300377
C	10.021855	3.101519	-0.827253
C	10.854736	4.060080	-0.246507
C	10.824556	3.869844	1.165804
C	9.974328	2.795755	1.436060
N	9.496658	2.345101	0.212615
H	11.430537	4.823893	-0.780597
H	11.375033	4.460765	1.906037
C	9.957886	-2.772553	-1.615871
C	10.876394	-3.792666	-1.359933
C	10.932073	-3.985229	0.052343
C	10.046831	-3.080737	0.642137
N	9.469101	-2.353518	-0.388121
H	11.453099	-4.346595	-2.109099
H	11.558600	-4.713185	0.579926
C	10.081582	0.744126	2.928386
C	11.064930	0.218269	3.768589
C	11.084276	-1.196291	3.586915
C	10.112891	-1.519827	2.637418
N	9.521560	-0.326472	2.246995
C	9.587664	2.184414	2.783306
H	11.704488	0.789495	4.450686
C	9.681759	-2.889815	2.113864
C	10.105798	-3.039033	-4.092157
C	10.423592	3.970585	-3.132454
C	10.251881	3.036745	3.901577
C	7.470160	2.577929	-3.634399
C	8.152977	3.183581	-2.556103
C	7.446691	4.134853	-1.784168
C	6.098924	4.427025	-2.038069
C	5.397640	3.771722	-3.087116
C	6.124393	2.860727	-3.899681
H	8.011376	1.865157	-4.276401
H	7.970457	4.650153	-0.961966
H	5.565246	5.160840	-1.413006
H	5.608581	2.357946	-4.732744
C	7.461107	-4.088158	1.573625
C	8.166422	-3.134486	2.344783
C	7.466422	-2.484326	3.385609
C	6.104471	-2.719816	3.607322
C	5.382457	-3.634210	2.793157
C	6.100106	-4.341498	1.789296
H	7.998101	-4.634776	0.781244
H	8.003157	-1.766935	4.025213
H	5.573094	-2.177222	4.404642
C	3.969594	-3.762193	2.936901
H	5.568274	-5.076041	1.163908
C	3.994928	3.962198	-3.276051
C	7.216823	-3.305795	-2.481182
C	7.959150	-2.286418	-3.118536
C	7.274265	-1.441446	-4.020897
C	5.905009	-1.591143	-4.266472
C	5.155133	-2.603049	-3.607831
C	5.844516	-3.463731	-2.712154
H	7.734076	-3.997018	-1.796918
H	7.836872	-0.655005	-4.548873
H	5.392476	-0.919267	-4.972952
H	5.287265	-4.266271	-2.203382
C	7.471874	1.445296	4.043909
C	8.061279	2.265330	3.053633
C	7.241435	3.229691	2.428271
C	5.882786	3.352583	2.750357
C	5.287263	2.511346	3.727958
C	6.119745	1.561842	4.381043
H	8.100023	0.707029	4.568703
H	7.683733	3.903982	1.677200
H	5.261675	4.108205	2.243941
C	3.894733	2.595253	4.021784
H	5.684543	0.911127	5.156448
C	3.754209	-2.738239	-3.831704
C	10.415146	-3.979379	2.944090
H	-8.678216	1.444111	0.325067
H	-8.705260	0.116153	-1.548206
H	-8.655462	-0.399952	1.650093
H	-8.728031	-1.730631	-0.273418
H	-9.914484	3.848597	4.069640
H	-9.887756	2.387018	5.119092
H	-9.647793	3.966149	-3.908012
H	-9.679266	4.981769	-2.423028
H	-10.068408	-2.605870	-5.054049
H	-10.149920	-4.060800	-3.999657
H	8.700374	0.257859	-1.723412
H	8.848951	1.547499	0.098315
H	8.754735	-1.616158	-0.266796
H	11.741768	-1.903362	4.105123
H	8.760697	-0.242187	1.552513
H	9.759286	-4.089712	-4.008206
H	9.789320	-2.641087	-5.078083
H	10.129381	4.990193	-2.809240
H	10.176384	3.863614	-4.208730
H	9.893177	4.085096	3.846754
H	9.990171	2.629966	4.899890
H	10.109849	-4.990756	2.605418
H	10.159815	-3.877501	4.019058
C	-10.161406	-4.220445	2.923071
H	-9.863946	-5.202135	2.500473
H	-11.589306	-4.742579	0.650958
H	-9.825419	-4.175673	3.979610
H	-11.305502	2.705188	4.051047
H	-11.109190	3.972687	-2.853174
H	-11.482831	-2.848337	-3.962071
H	11.214799	-3.029598	-4.047040
H	11.521015	3.861087	-3.005827
H	11.356989	3.034574	3.797028
H	11.515432	-3.886419	2.830775
H	-11.268987	-4.147227	2.903908
H	-3.455697	3.775556	-4.439466
H	-3.326511	-2.345136	3.825313
H	-3.477533	1.989227	5.497525
H	-3.581987	-2.336773	-5.451265
N	0.373883	1.778915	0.380583
N	1.661959	1.843522	0.200952
C	2.219132	0.603025	0.410066
C	1.183166	-0.276978	0.743599
N	0.066359	0.498030	0.713618
H	1.152575	-1.343237	0.993264
C	-1.336952	0.135749	0.887924
H	-1.374260	-0.872626	1.347319
H	-1.775317	0.860478	1.606127
N	6.438196	0.101772	0.013545
C	5.681578	-0.940201	0.474689
C	4.303754	-0.814609	0.608327
C	3.655753	0.393280	0.265981
C	4.466049	1.438589	-0.233867
C	5.837078	1.275460	-0.351744
O	7.752706	-0.015957	-0.069255
H	6.242351	-1.849742	0.731726
H	3.748088	-1.677014	1.008248
H	4.010407	2.392971	-0.533799
H	6.514085	2.054784	-0.728729
C	-2.084815	0.180388	-0.464085
H	-1.698978	-0.621628	-1.128593
H	-1.850282	1.155505	-0.945967
O	-7.688235	-0.160310	0.034718
N	-6.371970	-0.103467	-0.051427
C	-5.707484	0.993434	0.424771
H	-6.337738	1.771462	0.877956
C	-4.326960	1.089256	0.305129
H	-3.844856	2.002495	0.687569
C	-3.579996	0.057801	-0.303340
C	-4.295020	-1.066697	-0.759016
H	-3.788594	-1.909720	-1.256941
C	-5.680371	-1.129536	-0.629771
H	-6.291711	-1.972070	-0.982629

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	1.396452
C1	N5	1.386637
C1	C6	1.530489
C2	H7	1.096047
C2	C3	1.427764
C3	H8	1.095906
C3	C4	1.396499
C4	C9	1.529762
C4	N5	1.386145
N5	H206	1.033454
C6	C82	1.554215
C6	C17	1.528338
C6	C32	1.553150
C9	C36	1.554022
C9	C10	1.529224
C9	C33	1.553998
C10	N14	1.387584
C10	C11	1.396334
C11	H15	1.095679
C11	C12	1.426171
C12	H16	1.095793
C12	C13	1.396331
C13	C29	1.529045
C13	N14	1.388165
N14	H207	1.033252
C17	C18	1.396693
C17	N21	1.387456
C18	H22	1.095674
C18	C19	1.426306
C19	C20	1.396211
C19	H23	1.095899
C20	N21	1.386818
C20	C31	1.529152
N21	H208	1.033243
C24	N28	1.387300
C24	C25	1.396496
C24	C29	1.530140
C25	H30	1.095875
C25	C26	1.426999
C26	C27	1.396302
C26	H231	1.095748
C27	N28	1.386675
C27	C31	1.528784
N28	H209	1.033236
C29	C92	1.553995
C29	C34	1.553238
C31	C46	1.551714
C31	C229	1.553666
C32	H211	1.109460
C32	H210	1.109528
C32	H233	1.110221
C33	H213	1.109420
C33	H234	1.110216
C33	H212	1.109525
C34	H214	1.109390
C34	H215	1.109653
C34	H235	1.110287
C35	C36	1.414679
C35	H41	1.102205
C35	C40	1.399445
C36	C37	1.411522
C37	C38	1.404175
C37	H42	1.101790
C38	C39	1.417566
C38	H43	1.102454
C39	N56	1.400379
C39	C40	1.417961
C40	H44	1.101908
C45	C50	1.399387
C45	H51	1.102919
C45	C46	1.415270
C46	C47	1.411589
C47	C48	1.401410
C47	H52	1.101015
C48	H53	1.101781
C48	C49	1.416011
C49	N54	1.401197
C49	C50	1.420687
C50	H55	1.102324
N54	C58	1.293060
N56	C57	1.292866
C57	H241	1.119361
C57	C70	1.469516
C58	H242	1.118908
C58	C61	1.467442
C59	H65	1.101672
C59	C64	1.427159
C59	C60	1.394750
C60	C61	1.419688
C60	H66	1.101597
C61	C62	1.417328
C62	C63	1.397297
C62	H67	1.103673
C63	H68	1.101112
C63	C64	1.423748
C64	C80	1.424103
C69	C74	1.399423
C69	C70	1.416877
C69	H75	1.103962
C70	C71	1.418055
C71	H76	1.100757
C71	C72	1.392902
C72	C73	1.425394
C72	H77	1.099985
C73	C78	1.426516
C73	C74	1.421716
C74	H79	1.101468
C78	C182	1.234943
C80	C180	1.235589
C81	C82	1.411019
C81	H87	1.100964
C81	C86	1.404313
C82	C83	1.415845
C83	C84	1.399435
C83	H88	1.102675
C84	C85	1.418883
C84	H89	1.101866
C85	N102	1.400225
C85	C86	1.417226
C86	H90	1.102486
C91	C96	1.400173
C91	H97	1.102635
C91	C92	1.415114
C92	C93	1.411235
C93	H98	1.101552
C93	C94	1.403235
C94	H99	1.102364
C94	C95	1.417944
C95	C96	1.418588
C95	N100	1.400905
C96	H101	1.101907
N100	C104	1.293293
N102	C103	1.293234
C103	C116	1.468496
C103	H243	1.119006
C104	C107	1.467124
C104	H244	1.118446
C105	H111	1.101088
C105	C110	1.422429
C105	C106	1.397753
C106	H112	1.103722
C106	C107	1.416510
C107	C108	1.419455
C108	H113	1.101667
C108	C109	1.393265
C109	C110	1.426921
C109	H114	1.101622
C110	C126	1.422815
C115	H121	1.104090
C115	C116	1.417426
C115	C120	1.399162
C116	C117	1.418819
C117	H122	1.101129
C117	C118	1.392767
C118	C119	1.426409
C118	H123	1.100112
C119	C124	1.423762
C119	C120	1.422986
C120	H125	1.101421
C124	C202	1.235212
C126	C204	1.234902
C127	C132	1.529617
C127	C128	1.395927
C127	N131	1.387533
C128	H133	1.095712
C128	C129	1.425915
C129	H134	1.095668
C129	C130	1.396630
C130	N131	1.388672
C130	C135	1.529453
N131	H216	1.033296
C132	C184	1.551079
C132	C158	1.554674
C132	C143	1.528001
C135	C162	1.554073
C135	C136	1.530023
C135	C159	1.554831
C136	C137	1.396351
C136	N140	1.389002
C137	H141	1.095541
C137	C138	1.425385
C138	C139	1.396278
C138	H142	1.095517
C139	C155	1.529156
C139	N140	1.388551
N140	H217	1.033808
C143	N147	1.386316
C143	C144	1.396349
C144	H148	1.095753
C144	C145	1.426430
C145	H149	1.095810
C145	C146	1.396287
C146	C157	1.528303
C146	N147	1.387101
N147	H218	1.033798
C150	C151	1.396223
C150	C155	1.529520
C150	N154	1.387119
C151	H156	1.095715
C151	C152	1.426310
C152	H219	1.095802
C152	C153	1.396356
C153	C157	1.528676
C153	N154	1.387875
N154	H220	1.033596
C155	C194	1.552249
C155	C160	1.555050
C157	C172	1.552235
C157	C205	1.553796
C158	H236	1.109958
C158	H222	1.109310
C158	H221	1.109525
C159	H223	1.109336
C159	H237	1.110118
C159	H224	1.109470
C160	H238	1.110045
C160	H225	1.109376
C160	H226	1.109320
C161	C162	1.412720
C161	H167	1.101420
C161	C166	1.400514
C162	C163	1.414087
C163	C164	1.402250
C163	H168	1.102670
C164	H169	1.101817
C164	C165	1.421873
C165	C182	1.428138
C165	C166	1.420684
C166	H170	1.101292
C171	C172	1.414795
C171	H177	1.102280
C171	C176	1.401078
C172	C173	1.412808
C173	H178	1.100830
C173	C174	1.399830
C174	H179	1.101130
C174	C175	1.421367
C175	C180	1.425912
C175	C176	1.422326
C176	H181	1.101594
C183	H189	1.101615
C183	C188	1.400542
C183	C184	1.412940
C184	C185	1.413259
C185	C186	1.399135
C185	H190	1.101714
C186	H191	1.101463
C186	C187	1.421294
C187	C204	1.425126
C187	C188	1.420655
C188	H192	1.101566
C193	C198	1.398390
C193	H199	1.102279
C193	C194	1.414391
C194	C195	1.411813
C195	H200	1.101999
C195	C196	1.401702
C196	C197	1.420574
C196	H201	1.101453
C197	C198	1.421655
C197	C202	1.425663
C198	H203	1.101854
C205	H227	1.109409
C205	H239	1.110006
C205	H228	1.109562
C229	H230	1.109409
C229	H232	1.109580
C229	H240	1.110163
N245	N249	1.358732
N245	N246	1.302146
N246	C247	1.375865
C247	C257	1.458983
C247	C248	1.399599
C248	H250	1.095526
C248	N249	1.359703
N249	C251	1.459764
C251	H253	1.110501
C251	C265	1.545710
C251	H252	1.108717
N254	O260	1.322367
N254	C255	1.367784
N254	C259	1.368328
C255	H261	1.098999
C255	C256	1.389976
C256	H262	1.101110
C256	C257	1.412834
C257	C258	1.413895
C258	C259	1.385722
C258	H263	1.099279
C259	H264	1.099001
C265	H267	1.112685
C265	C274	1.508786
C265	H266	1.110708
O268	N269	1.320306
N269	C277	1.365873
N269	C270	1.368027
C270	H271	1.099056
C270	C272	1.389008
C272	C274	1.411413
C272	H273	1.101222
C274	C275	1.408330
C275	H276	1.102308
C275	C277	1.392785
C277	H278	1.099140

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-24.121393	25.326147	1.204754
y	8.686283	-9.298518	-0.612235
z	-5.880470	5.943802	0.063332
μ [Debye]			3.4387

Quadrupole moment

	NUC	ELEC	TOTAL
xx	213771.780502	-214596.199707	-824.419206
yy	32449.338258	-33169.996165	-720.657907
zz	35285.930517	-35972.993116	-687.062599
xy	2117.344690	-2120.896458	-3.551768
xz	-781.269867	784.111684	2.841818
yz	-214.242315	210.215287	-4.027029


1/3 trace	-744.046571
Anisotropy	124.465531

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	-6715.160625772	Eh

Report data

This HTML file

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