TS

Title:	TS
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101790
Program:	TURBOMOLE 7.0
Author:	Ballester, Pablo
Formula:	C75H65N9O10
Calculation type:	Geometry optimization TS
Method(s):	DFT (b-p, ri-j, gridsize:m3)

ATOM INFO

Atomic coordinates [Å] (optimized)

159
TS
C	-14.381496	23.782935	2.526678
C	-15.384586	23.246847	1.614752
N	-14.602329	24.874869	3.203247
N	-16.572875	23.770994	1.487656
C	-15.828484	25.483646	3.073028
C	-16.856687	24.892291	2.231299
N	-17.871376	28.359144	4.365830
N	-19.534091	27.379711	3.156628
C	-19.128828	28.433990	4.016004
C	-20.858636	27.107306	2.729577
C	-20.131182	29.484388	4.427559
O	-21.111976	26.108749	2.080050
C	-21.906486	28.154398	3.164284
C	-21.504284	28.780667	4.518707
C	-19.714439	30.095975	5.777156
C	-23.270107	27.447010	3.269000
C	-20.220779	30.616366	3.356041
C	-21.995141	29.284761	2.092884
C	-20.748070	30.193052	1.960437
C	-19.691280	29.499384	1.078701
O	-19.936074	28.679822	0.212239
O	-18.433174	29.965344	1.299558
C	-21.132340	31.468193	1.156930
H	-22.278826	29.522693	4.818865
H	-21.480125	27.998682	5.312911
H	-19.672923	29.319055	6.570953
H	-18.705799	30.553954	5.706066
H	-20.444025	30.876840	6.085784
H	-23.245285	26.642094	4.036281
H	-23.549147	26.980326	2.302028
H	-24.057747	28.177314	3.556331
H	-20.925546	31.378935	3.761989
H	-19.231408	31.109317	3.254624
H	-22.229540	28.840299	1.102386
H	-22.857302	29.927231	2.384006
H	-17.848193	29.489568	0.658216
H	-20.254912	32.137968	1.025950
H	-21.520948	31.198402	0.151028
H	-21.923962	32.033937	1.696297
C	-16.088904	26.671153	3.803687
C	-17.365461	27.225069	3.727443
C	-18.389232	26.589857	2.941931
C	-18.165166	25.446491	2.182969
H	-15.297578	27.111583	4.426714
H	-18.946863	24.973399	1.576541
N	-12.778560	18.337929	0.261843
C	-13.793978	17.499538	0.702538
C	-11.733020	18.375029	1.173472
C	-13.362642	16.953358	1.911862
C	-12.075327	17.497209	2.205225
C	-10.525197	19.305236	1.037135
H	-13.920676	16.245722	2.535719
H	-11.467563	17.272253	3.088851
N	-14.324805	16.917438	-2.377872
C	-14.372757	15.930587	-3.351037
C	-15.066688	16.547102	-1.267323
C	-15.174480	14.904898	-2.845526
C	-15.609119	15.290548	-1.542718
C	-15.152078	17.395874	-0.002240
H	-15.417179	13.965649	-3.355078
H	-16.241028	14.698646	-0.870900
C	-15.705167	18.817520	-0.292800
C	-16.159806	16.726577	0.970530
N	-11.530510	17.333415	-4.076452
C	-10.150967	17.243250	-4.158457
C	-12.130479	16.159243	-4.503843
C	-9.857810	15.959365	-4.619531
C	-11.097045	15.281523	-4.836321
C	-13.642328	16.032459	-4.687327
H	-8.856314	15.550062	-4.796080
H	-11.216110	14.260656	-5.217231
N	-10.094974	18.910552	-1.472095
C	-9.646183	18.940906	-0.158709
C	-9.058101	18.600716	-2.340660
C	-8.284296	18.634121	-0.195272
C	-7.916895	18.423099	-1.556709
C	-9.241303	18.432945	-3.848004
H	-7.615910	18.564439	0.669772
H	-6.918812	18.155177	-1.920389
C	-9.811229	19.704463	-4.539363
C	-7.846659	18.167994	-4.476274
C	-14.165586	17.219194	-5.545171
C	-13.933550	14.744363	-5.503632
C	-9.662893	19.168672	2.322707
C	-10.969821	20.802295	0.990641
H	-17.158963	16.650682	0.493116
H	-16.256035	17.331689	1.895479
H	-15.825684	15.705288	1.249249
H	-7.937130	18.027221	-5.572853
H	-7.171143	19.027729	-4.284738
H	-7.385133	17.255601	-4.044281
H	-15.024032	14.642144	-5.684004
H	-13.419390	14.789344	-6.485614
H	-13.579876	13.844032	-4.958299
H	-8.798863	19.863368	2.280551
H	-10.265137	19.423593	3.218919
H	-9.281918	18.131760	2.432470
C	-10.293172	21.748394	0.188322
C	-11.994388	21.266035	1.844718
C	-10.656403	23.107802	0.217397
C	-12.342377	22.628146	1.878609
C	-11.689094	23.561862	1.054312
H	-9.458071	21.416487	-0.448308
H	-12.526921	20.567459	2.509216
H	-10.109657	23.831376	-0.410646
H	-11.958178	24.628834	1.109513
C	-9.841662	20.966411	-3.912894
C	-10.257807	19.613308	-5.876685
C	-10.326202	22.097506	-4.596866
C	-10.738974	20.741158	-6.560584
C	-10.782651	21.995922	-5.920033
H	-9.471924	21.068015	-2.881507
H	-10.220642	18.652920	-6.413127
H	-10.328703	23.078936	-4.093513
O	-11.075220	20.631934	-7.901654
H	-11.135598	22.880772	-6.473825
C	-13.338938	17.778409	-6.541086
C	-15.482615	17.711231	-5.411988
C	-13.792939	18.824057	-7.363088
C	-15.946238	18.743688	-6.248216
C	-15.107939	19.314506	-7.222389
H	-12.318687	17.397985	-6.696503
H	-16.148776	17.272530	-4.651715
O	-12.957971	19.292214	-8.357923
H	-16.982895	19.105834	-6.143615
H	-15.473322	20.106045	-7.896789
C	-16.708806	19.073826	-1.254199
C	-15.253147	19.900358	0.475332
C	-15.718446	21.204059	0.255012
C	-17.221574	20.374409	-1.421815
C	-16.729438	21.469414	-0.681296
H	-17.094957	18.245216	-1.870455
H	-14.494874	19.759714	1.255679
O	-14.970474	22.146186	0.951420
H	-18.019272	20.549444	-2.163041
H	-17.110761	22.488754	-0.828922
H	-12.849841	18.921778	-0.583823
H	-13.847162	17.825541	-2.474204
H	-12.032845	18.187416	-3.798859
C	-12.430645	20.607071	-8.286442
H	-11.048556	19.145075	-1.781303
H	-12.447347	21.005042	-9.321138
H	-13.052175	21.235794	-7.603445
C	-14.312588	23.159453	-3.649678
C	-14.526032	22.005274	-4.429792
C	-14.029735	20.776276	-4.011117
N	-13.330800	20.666449	-2.835301
C	-13.121974	21.774029	-2.051095
C	-13.598873	23.017814	-2.443997
C	-14.797605	24.516736	-4.041534
O	-15.481814	24.502266	-5.216801
O	-14.605541	25.530171	-3.393438
H	-15.083044	22.053141	-5.376206
H	-14.160459	19.836940	-4.567123
O	-12.858829	19.506354	-2.466988
H	-12.552510	21.596456	-1.127748
H	-13.414278	23.893545	-1.804571
H	-15.760738	25.435805	-5.385234
O	-13.264614	23.047168	2.831628

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	N3	1.303392
C1	C2	1.457804
C1	O159	1.371778
C2	O134	1.350167
C2	N4	1.304958
N3	C5	1.375144
N4	C6	1.375086
C5	C40	1.418399
C5	C6	1.454444
C6	C43	1.421827
N7	C9	1.307351
N7	C41	1.396285
N8	C42	1.407362
N8	C10	1.418097
N8	C9	1.419249
C9	C11	1.509115
C10	C13	1.543814
C10	O12	1.217860
C11	C15	1.539196
C11	C14	1.545620
C11	C17	1.561266
C13	C14	1.545458
C13	C16	1.539748
C13	C18	1.559961
C14	H24	1.113828
C14	H25	1.114829
C15	H26	1.111504
C15	H27	1.110024
C15	H28	1.112338
C16	H29	1.112307
C16	H31	1.111882
C16	H30	1.109365
C17	H32	1.114900
C17	H33	1.110019
C17	C19	1.550787
C18	C19	1.548457
C18	H35	1.113930
C18	H34	1.110665
C19	C20	1.541246
C19	C23	1.555400
C20	O21	1.217523
C20	O22	1.359680
O22	H36	0.989890
C23	H39	1.112496
C23	H38	1.111595
C23	H37	1.111590
C40	C41	1.393641
C40	H44	1.099243
C41	C42	1.438274
C42	C43	1.390508
C43	H45	1.096641
N46	C48	1.387660
N46	C47	1.388592
N46	H137	1.030102
C47	C49	1.395287
C47	C59	1.533588
C48	C50	1.397232
C48	C51	1.530591
C49	C50	1.427942
C49	H52	1.096060
C50	H53	1.095799
C51	C85	1.562383
C51	C84	1.554000
C51	C73	1.528216
N54	C55	1.386804
N54	H138	1.030569
N54	C56	1.385950
C55	C69	1.526294
C55	C57	1.396544
C56	C58	1.396067
C56	C59	1.525824
C57	H60	1.095781
C57	C58	1.426516
C58	H61	1.095900
C59	C62	1.552872
C59	C63	1.552339
C62	C127	1.413249
C62	C128	1.402457
C63	H88	1.110114
C63	H87	1.109482
C63	H86	1.109955
N64	C65	1.384916
N64	C66	1.386112
N64	H139	1.028939
C65	C77	1.529459
C65	C67	1.395311
C66	C69	1.528211
C66	C68	1.396037
C67	H70	1.096217
C67	C68	1.429046
C68	H71	1.096102
C69	C83	1.552532
C69	C82	1.555003
N72	C74	1.387627
N72	C73	1.388279
N72	H141	1.029528
C73	C75	1.396492
C74	C77	1.527677
C74	C76	1.395878
C75	H78	1.095398
C75	C76	1.425842
C76	H79	1.095543
C77	C81	1.552402
C77	C80	1.555490
C80	C107	1.409220
C80	C108	1.412860
C81	H90	1.110024
C81	H91	1.109994
C81	H89	1.109273
C82	C117	1.409935
C82	C118	1.412234
C83	H94	1.110436
C83	H93	1.109357
C83	H92	1.110015
C84	H96	1.109449
C84	H95	1.109472
C84	H97	1.110124
C85	C98	1.413037
C85	C99	1.412176
C98	C100	1.407399
C98	H103	1.101296
C99	C101	1.406269
C99	H104	1.101433
C100	H105	1.103145
C100	C102	1.404652
C101	O159	1.390807
C101	C102	1.406439
C102	H106	1.101763
C107	H112	1.100359
C107	C109	1.407826
C108	C110	1.404025
C108	H113	1.100680
C109	H114	1.102984
C109	C111	1.403366
C110	O115	1.386888
C110	C111	1.409484
C111	H116	1.101915
O115	C140	1.409204
C117	H122	1.099904
C117	C119	1.405412
C118	C120	1.407192
C118	H123	1.101927
C119	O124	1.380594
C119	C121	1.410518
C120	H125	1.103063
C120	C121	1.406269
C121	H126	1.102204
O124	C140	1.418461
C127	C130	1.408027
C127	H132	1.102488
C128	C129	1.401670
C128	H133	1.097133
C129	O134	1.389982
C129	C131	1.403279
C130	H135	1.102894
C130	C131	1.410532
C131	H136	1.098296
C140	H142	1.108718
C140	H143	1.117173
C144	C149	1.408232
C144	C145	1.409350
C144	C150	1.493656
C145	H153	1.099205
C145	C146	1.389977
C146	N147	1.372267
C146	H154	1.099356
N147	O155	1.305463
N147	C148	1.373070
C148	C149	1.388815
C148	H156	1.099268
C149	H157	1.099930
C150	O151	1.360002
C150	O152	1.218182
O151	H158	0.988769

JOB |

Electrostatic moments

Charge


0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-18139.602610	18137.057173	-2.545438
y	27168.287287	-27164.421783	3.865504
z	-1248.038840	1247.075587	-0.963253
μ [Debye]			12.0161

Quadrupole moment

	NUC	ELEC	TOTAL
xx	533087.071179	-533338.390237	-251.319058
yy	1168874.591949	-1168940.834460	-66.242510
zz	32585.143124	-32979.932844	-394.789720
xy	-776679.214558	776449.997880	-229.216679
xz	17927.889471	-17903.621136	24.268335
yz	-29154.690742	29106.221038	-48.469704


1/3 trace	-237.450429
Anisotropy	497.821117

Orbitals specifications


Serial	1
Label	a
Occupied orbitals	329
Secondary orbitals	1117
Number of basis functions	1446

Frontier orbitals

All Homo/Lumo range:

Final results


Total energy b-p	-4139.275243503	Eh

Report data

This HTML file

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