OI_Ternary_4a

Title:	OI_Ternary_4a_5
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96456
Program:	TURBOMOLE 7.0
Author:	Aragay, Gemma
Formula:	C140H113N21O2
Calculation type:	Geometry optimization
Method(s):	DFT (b-p, ri-j, gridsize:m3)

ATOM INFO

Atomic coordinates [Å] (optimized)

276
OI_Ternary_4a_5
N	-6.424010	2.603561	2.110035
C	-5.615942	3.382925	1.331461
C	-4.475032	2.853394	0.739158
C	-4.142065	1.489297	0.932536
C	-5.033373	0.706299	1.704248
C	-6.151084	1.279398	2.284197
O	-7.482473	3.125785	2.704848
H	-5.928472	4.429995	1.232594
H	-3.847831	3.512080	0.122103
H	-4.832724	-0.360191	1.865618
H	-6.860928	0.729031	2.912257
C	-2.973113	0.877940	0.403841
C	-1.997523	0.257807	-0.000034
N	0.594504	0.227697	-1.887628
N	0.082143	1.351258	-2.015888
N	-0.519089	2.327229	-1.966726
O	4.995518	-1.458779	-4.729942
N	3.919060	-1.046974	-4.077925
C	3.345588	0.147876	-4.401098
H	3.837768	0.697938	-5.211746
C	2.234400	0.616560	-3.714263
H	1.803448	1.585270	-4.012285
C	1.691226	-0.156488	-2.666151
C	2.281464	-1.400510	-2.370298
H	1.879805	-2.038128	-1.568779
C	3.391551	-1.821251	-3.085449
H	3.901701	-2.776536	-2.916165
N	-7.629837	3.833021	5.488824
H	-7.443003	3.549489	4.512201
N	-9.375290	1.429362	4.161293
H	-8.666984	1.960886	3.629354
N	-10.098970	3.389473	1.615178
H	-9.116669	3.221164	1.892708
N	-8.360026	5.817078	2.947273
H	-7.899854	4.906915	2.776034
N	-3.385124	-0.990195	3.896391
N	2.596849	-3.112806	0.415700
N	-6.306712	-1.059738	-0.740388
N	-0.235373	-2.898861	-4.028012
C	-7.507156	5.130106	5.960687
C	-7.738907	5.086894	7.335405
H	-7.719695	5.943330	8.018148
C	-7.992426	3.725742	7.690511
H	-8.211700	3.348694	8.695255
C	-7.910172	2.958699	6.526923
C	-8.049143	1.456114	6.334738
C	-6.788961	0.835726	5.682241
C	-5.553346	1.508958	5.647373
H	-5.488567	2.530492	6.045118
C	-4.412646	0.912265	5.093592
H	-3.477539	1.490088	5.019821
C	-4.467969	-0.395657	4.556623
C	-5.710249	-1.078536	4.590577
H	-5.763627	-2.092410	4.163148
C	-6.840777	-0.475037	5.152037
H	-7.800838	-1.016844	5.168180
C	-2.178768	-0.823368	4.328690
H	-1.977620	-0.297029	5.294499
C	-0.992635	-1.304855	3.615321
C	0.282977	-1.115616	4.197168
H	0.361167	-0.624003	5.181076
C	1.438293	-1.540178	3.534469
H	2.427726	-1.384700	3.995970
C	1.352762	-2.160953	2.266096
C	0.071860	-2.350469	1.680790
H	0.015279	-2.835151	0.693097
C	-1.080414	-1.931897	2.343695
H	-2.077131	-2.068178	1.897277
C	2.586438	-2.568287	1.587286
H	3.533543	-2.386925	2.153006
C	3.796988	-3.387553	-0.253150
C	4.912070	-2.515416	-0.233874
H	4.872177	-1.594584	0.370170
C	6.030498	-2.766462	-1.041943
H	6.877428	-2.064993	-1.033028
C	6.081410	-3.887116	-1.893464
C	-9.698504	0.405331	1.333048
C	3.856030	-4.530344	-1.088821
H	2.989619	-5.209713	-1.108835
C	-8.189053	0.794751	7.729092
H	-9.090084	1.175653	8.253730
H	-8.280147	-0.305718	7.624215
C	-9.276375	1.109660	5.505191
C	-10.426541	0.394071	5.839794
H	-10.667693	-0.010304	6.829092
C	-11.227018	0.282666	4.659859
H	-12.192519	-0.228528	4.576459
C	-10.552392	0.932203	3.625824
C	-10.866610	1.016933	2.140725
C	4.983790	-4.778469	-1.878538
H	5.015069	-5.669359	-2.527003
C	-8.906823	-0.637671	1.856697
H	-9.134533	-1.030384	2.860653
C	-7.829798	-1.158734	1.129612
H	-7.195542	-1.957469	1.546439
C	-7.480740	-0.615799	-0.130855
C	-8.338036	0.359444	-0.700204
H	-8.154147	0.714745	-1.726715
C	-9.430514	0.847360	0.020916
H	-10.103780	1.590849	-0.435212
C	-5.609565	-0.237675	-1.456068
H	-5.895449	0.838726	-1.557157
C	-4.382650	-0.631057	-2.141962
C	-3.858551	-1.942956	-2.010578
H	-4.417131	-2.663630	-1.393195
C	-2.668763	-2.288202	-2.639930
H	-2.239505	-3.298471	-2.553299
C	-1.971547	-1.338252	-3.434257
C	-2.494620	-0.031914	-3.566215
H	-1.966150	0.713506	-4.182465
C	-3.682668	0.318064	-2.918455
H	-4.070259	1.345023	-3.001760
C	-0.740332	-1.713411	-4.127617
H	-0.260493	-0.913338	-4.746105
C	0.877479	-3.281480	-4.774489
C	1.727772	-4.276932	-4.235753
H	1.469077	-4.700135	-3.252617
C	2.879295	-4.680809	-4.917805
H	3.541625	-5.438570	-4.472255
C	3.208338	-4.135159	-6.176633
C	2.318115	-3.202267	-6.746204
H	2.524064	-2.825120	-7.759318
C	1.179589	-2.768987	-6.060865
H	0.486840	-2.061144	-6.542410
C	-12.128394	0.170255	1.845445
H	-13.005757	0.565215	2.399526
H	-12.354571	0.191101	0.759732
C	-11.110979	2.445205	1.673393
C	-12.244126	3.028778	1.104994
H	-13.225070	2.553782	0.992860
C	-11.889913	4.349074	0.686700
H	-12.553519	5.075923	0.205246
C	-10.545632	4.550085	1.005091
C	-9.648204	5.755519	0.768035
C	-10.419194	6.782680	-0.098068
H	-9.785066	7.672403	-0.290018
H	-10.698986	6.328099	-1.070691
C	-9.254493	6.415071	2.080024
C	-9.589290	7.654692	2.627634
H	-10.282419	8.384990	2.194807
C	-8.860326	7.796854	3.851117
H	-8.887883	8.658778	4.527281
C	-8.096749	6.641472	4.025157
C	-7.054623	6.278751	5.070089
C	-6.775209	7.519621	5.952086
H	-5.991869	7.286694	6.702074
H	-6.423349	8.361360	5.320982
N	5.118530	-2.207445	-7.480689
H	4.944392	-1.883683	-6.513618
N	6.845735	0.185543	-6.190789
H	6.100269	-0.297080	-5.661266
N	7.611564	-1.781142	-3.601192
H	6.621202	-1.643185	-3.866505
N	5.910063	-4.181240	-4.911475
H	5.498380	-3.247337	-4.745453
N	0.910680	2.571103	-6.078560
N	-4.886284	4.577062	-2.332606
N	3.587879	2.512673	-1.223480
N	-2.174451	4.742471	2.366932
C	4.929179	-3.513460	-7.899321
C	5.157946	-3.538302	-9.275332
H	5.096723	-4.420077	-9.922499
C	5.479606	-2.206092	-9.684973
H	5.711240	-1.879565	-10.704854
C	5.440972	-1.391295	-8.552146
C	5.616316	0.113546	-8.415270
C	4.340296	0.768891	-7.831912
C	3.082026	0.142818	-7.928069
H	3.013991	-0.839701	-8.416822
C	1.930887	0.735136	-7.393674
H	0.975011	0.189056	-7.423439
C	1.998345	1.993380	-6.747453
C	3.256421	2.642612	-6.679585
H	3.314099	3.621360	-6.178044
C	4.399631	2.043604	-7.223216
H	5.373276	2.556427	-7.158895
C	-0.299521	2.419724	-6.508947
H	-0.515157	1.906419	-7.477983
C	-1.468864	2.891444	-5.764019
C	-2.767659	2.548836	-6.210673
H	-2.885641	1.962020	-7.136738
C	-3.893691	2.927190	-5.473613
H	-4.900677	2.641139	-5.819996
C	-3.752974	3.654613	-4.267663
C	-2.452932	4.019834	-3.834130
H	-2.355554	4.588281	-2.897044
C	-1.332246	3.650451	-4.572890
H	-0.319516	3.928434	-4.244573
C	-4.944827	3.994866	-3.485431
H	-5.924392	3.729029	-3.954765
C	-6.054997	4.817489	-1.600345
C	-7.144863	3.915500	-1.555898
H	-7.085696	2.961034	-2.103208
C	-8.278806	4.199868	-0.783285
H	-9.110824	3.483321	-0.762196
C	-8.371733	5.381438	-0.023388
C	6.997902	1.135074	-3.339239
C	-6.133069	5.996052	-0.817158
H	-5.280506	6.692848	-0.835611
C	5.822434	0.721899	-9.824161
H	6.732356	0.301263	-10.300973
H	5.935335	1.823184	-9.752039
C	6.812436	0.466605	-7.545545
C	7.976378	1.177689	-7.842774
H	8.266684	1.553267	-8.830453
C	8.714259	1.330119	-6.626827
H	9.674827	1.844356	-6.510349
C	7.987343	0.708863	-5.610555
C	8.236306	0.630378	-4.112955
C	-7.275105	6.273679	-0.057725
H	-7.327665	7.202596	0.533280
C	6.116457	2.087465	-3.890477
H	6.306021	2.469884	-4.904900
C	5.012084	2.550346	-3.167065
H	4.318465	3.289083	-3.598840
C	4.732873	2.051204	-1.872779
C	5.652202	1.139558	-1.294305
H	5.511698	0.808219	-0.253128
C	6.764637	0.702310	-2.017067
H	7.488742	0.016809	-1.548838
C	2.974139	1.773912	-0.357121
H	3.274519	0.713657	-0.165055
C	1.822429	2.255591	0.400488
C	1.361150	3.591313	0.259951
H	1.916276	4.261232	-0.414738
C	0.230043	4.019985	0.945731
H	-0.153748	5.046600	0.841875
C	-0.477667	3.126352	1.790705
C	-0.007580	1.803355	1.945483
H	-0.555692	1.103267	2.593836
C	1.130241	1.372477	1.259603
H	1.475621	0.332590	1.367820
C	-1.694471	3.547398	2.481303
H	-2.202661	2.762131	3.095406
C	-3.308780	5.124252	3.082099
C	-4.169818	6.084729	2.498915
H	-3.888302	6.505405	1.520831
C	-5.366782	6.447036	3.126084
H	-6.041208	7.170916	2.643775
C	-5.730065	5.893525	4.371584
C	-4.820476	5.016137	4.998155
H	-5.054984	4.645911	6.009196
C	-3.635073	4.625851	4.368987
H	-2.931664	3.956941	4.890165
C	9.418431	1.563643	-3.753882
H	10.344230	1.242249	-4.275684
H	9.603253	1.541599	-2.660297
C	8.570353	-0.784008	-3.659776
C	9.747854	-1.317593	-3.135662
H	10.704819	-0.793018	-3.036670
C	9.475934	-2.666103	-2.745701
H	10.189285	-3.367508	-2.299167
C	8.136447	-2.932266	-3.036567
C	7.308745	-4.183535	-2.790791
C	8.178206	-5.213015	-2.027959
H	9.071029	-5.489609	-2.626893
H	7.591481	-6.131981	-1.822086
C	6.835944	-4.806594	-4.095201
C	7.086887	-6.062043	-4.651953
H	7.774350	-6.816856	-4.253802
C	6.277147	-6.186335	-5.825197
H	6.229600	-7.053952	-6.493025
C	5.548649	-5.004228	-5.962034
C	4.462210	-4.606544	-6.948779
C	4.056810	-5.851345	-7.775515
H	3.694612	-6.653687	-7.100338
H	4.922940	-6.238385	-8.352404
H	3.245953	-5.590385	-8.486186
H	9.185016	2.605703	-4.055022
H	8.514204	-4.785455	-1.061207
H	4.946300	0.499520	-10.467419
H	-11.343735	7.114075	0.419058
H	-7.294746	1.017651	8.346238
H	-7.695620	7.837027	6.486508
H	-11.959123	-0.883075	2.149704
H	-1.140423	-0.278012	-0.392130

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
N1	C6	1.363169
N1	O7	1.321690
N1	C2	1.366221
C2	C3	1.390288
C2	H8	1.097181
C3	H9	1.099094
C3	C4	1.417400
C4	C12	1.421170
C4	C5	1.415293
C5	H10	1.097133
C5	C6	1.383496
C6	H11	1.096011
C12	C13	1.224523
C13	H276	1.084188
N14	C23	1.398748
N14	N15	1.241513
N15	N16	1.147351
O17	N18	1.324187
N18	C19	1.364177
N18	C26	1.364837
C19	H20	1.096339
C19	C21	1.387856
C21	C23	1.411092
C21	H22	1.101333
C23	C24	1.408368
C24	C26	1.385914
C24	H25	1.100146
C26	H27	1.096120
N28	C45	1.385885
N28	C40	1.385689
N28	H29	1.033968
N30	C83	1.384939
N30	H31	1.033041
N30	C88	1.385447
N32	H33	1.034537
N32	C133	1.385183
N32	C128	1.385350
N34	H35	1.034155
N34	C138	1.381951
N34	C143	1.382308
N36	C52	1.400691
N36	C57	1.292287
N37	C69	1.291984
N37	C71	1.401135
N38	C101	1.293831
N38	C96	1.395333
N39	C115	1.393580
N39	C113	1.292361
C40	C41	1.394785
C40	C144	1.522280
C41	H42	1.095440
C41	C43	1.429373
C43	C45	1.396087
C43	H44	1.095335
C45	C46	1.521187
C46	C83	1.521274
C46	C80	1.549580
C46	C47	1.548771
C47	C48	1.407552
C47	C55	1.414885
C48	C50	1.401397
C48	H49	1.098148
C50	H51	1.101702
C50	C52	1.414940
C52	C53	1.418004
C53	C55	1.399122
C53	H54	1.101584
C55	H56	1.102512
C57	H58	1.118159
C57	C59	1.465481
C59	C67	1.420535
C59	C60	1.414760
C60	H61	1.102666
C60	C62	1.397919
C62	C64	1.414725
C62	H63	1.102786
C64	C65	1.420989
C64	C69	1.465831
C65	C67	1.393693
C65	H66	1.101660
C67	H68	1.100593
C69	H70	1.118006
C71	C78	1.416969
C71	C72	1.415769
C72	C74	1.402455
C72	H73	1.101995
C74	H75	1.099740
C74	C76	1.408384
C76	C90	1.414037
C76	C254	1.549004
C77	C99	1.410283
C77	C92	1.410255
C77	C89	1.546244
C78	H79	1.101186
C78	C90	1.398951
C80	H273	1.109206
C80	H81	1.110040
C80	H82	1.109202
C83	C84	1.395317
C84	H85	1.095621
C84	C86	1.430182
C86	H87	1.095659
C86	C88	1.395080
C88	C89	1.520340
C89	C128	1.522523
C89	C125	1.547951
C90	H91	1.102347
C92	C94	1.400051
C92	H93	1.101818
C94	H95	1.101818
C94	C96	1.416120
C96	C97	1.417821
C97	H98	1.101716
C97	C99	1.396991
C99	H100	1.101869
C101	H102	1.118297
C101	C103	1.459630
C103	C104	1.418810
C103	C111	1.412001
C104	H105	1.101156
C104	C106	1.389558
C106	H107	1.101095
C106	C108	1.421081
C108	C109	1.413343
C108	C113	1.461979
C109	H110	1.102133
C109	C111	1.397689
C111	H112	1.100823
C113	H114	1.119325
C115	C123	1.417280
C115	C116	1.415683
C116	C118	1.397969
C116	H117	1.101172
C118	C120	1.410905
C118	H119	1.100635
C120	C121	1.409679
C120	C264	1.546160
C121	C123	1.397734
C121	H122	1.100480
C123	H124	1.101284
C125	H127	1.109218
C125	H126	1.110299
C125	H275	1.109383
C128	C129	1.395584
C129	C131	1.429552
C129	H130	1.095649
C131	H132	1.095665
C131	C133	1.396019
C133	C134	1.521395
C134	C196	1.547794
C134	C135	1.549071
C134	C138	1.520307
C135	H136	1.109311
C135	H137	1.109469
C135	H272	1.109963
C138	C139	1.395932
C139	C141	1.431261
C139	H140	1.095948
C141	C143	1.395797
C141	H142	1.095842
C143	C144	1.519695
C144	C240	1.546208
C144	C145	1.547821
C145	H147	1.109334
C145	H146	1.109216
C145	H274	1.110635
N148	H149	1.034588
N148	C165	1.384951
N148	C160	1.384479
N150	C208	1.383404
N150	H151	1.033943
N150	C203	1.384005
N152	C253	1.385420
N152	H153	1.034524
N152	C248	1.384552
N154	C258	1.383700
N154	C263	1.382607
N154	H155	1.034031
N156	C177	1.293343
N156	C172	1.401498
N157	C189	1.292820
N157	C191	1.399965
N158	C216	1.394832
N158	C221	1.293453
N159	C233	1.292928
N159	C235	1.394246
C160	C264	1.521979
C160	C161	1.395120
C161	C163	1.430403
C161	H162	1.095491
C163	H164	1.095642
C163	C165	1.395952
C165	C166	1.521193
C166	C200	1.548403
C166	C203	1.520452
C166	C167	1.548551
C167	C175	1.413833
C167	C168	1.408708
C168	H169	1.099478
C168	C170	1.400549
C170	H171	1.101267
C170	C172	1.416097
C172	C173	1.417344
C173	C175	1.400455
C173	H174	1.101281
C175	H176	1.102320
C177	H178	1.117592
C177	C179	1.464513
C179	C187	1.418994
C179	C180	1.415538
C180	H181	1.102664
C180	C182	1.397984
C182	C184	1.415365
C182	H183	1.102646
C184	C189	1.465665
C184	C185	1.418255
C185	H186	1.100339
C185	C187	1.392174
C187	H188	1.100313
C189	H190	1.118254
C191	C198	1.417211
C191	C192	1.415403
C192	H193	1.101841
C192	C194	1.401293
C194	H195	1.098243
C194	C196	1.407902
C196	C210	1.414166
C197	C219	1.410615
C197	C212	1.409914
C197	C209	1.544991
C198	H199	1.101240
C198	C210	1.399308
C200	H271	1.109433
C200	H201	1.110064
C200	H202	1.109404
C203	C204	1.395975
C204	C206	1.430465
C204	H205	1.095831
C206	H207	1.095764
C206	C208	1.395412
C208	C209	1.520180
C209	C248	1.522316
C209	C245	1.548334
C210	H211	1.102241
C212	C214	1.399008
C212	H213	1.100560
C214	C216	1.415019
C214	H215	1.101485
C216	C217	1.418060
C217	H218	1.101624
C217	C219	1.396812
C219	H220	1.101579
C221	H222	1.118597
C221	C223	1.460281
C223	C224	1.420100
C223	C231	1.413185
C224	H225	1.100982
C224	C226	1.390488
C226	H227	1.100918
C226	C228	1.418949
C228	C229	1.412536
C228	C233	1.461102
C229	C231	1.396683
C229	H230	1.100414
C231	H232	1.101074
C233	H234	1.118938
C235	C243	1.418080
C235	C236	1.415629
C236	C238	1.399046
C236	H237	1.101303
C238	C240	1.410539
C238	H239	1.100670
C240	C241	1.410587
C241	H242	1.101937
C241	C243	1.397625
C243	H244	1.101749
C245	H269	1.109530
C245	H247	1.109312
C245	H246	1.110260
C248	C249	1.394962
C249	C251	1.429857
C249	H250	1.095792
C251	H252	1.095550
C251	C253	1.396305
C253	C254	1.520254
C254	C255	1.548452
C254	C258	1.520931
C255	H256	1.110117
C255	H257	1.109563
C255	H270	1.109194
C258	C259	1.396100
C259	H260	1.095844
C259	C261	1.430954
C261	H262	1.095909
C261	C263	1.395281
C263	C264	1.520582
C264	C265	1.548345
C265	H267	1.110307
C265	H268	1.109344
C265	H266	1.109417

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-2600.433304	2600.605279	0.171975
y	1693.692060	-1693.922066	-0.230006
z	-2064.589514	2064.629458	0.039945
μ [Debye]			0.7370

Quadrupole moment

	NUC	ELEC	TOTAL
xx	151709.311760	-152495.361674	-786.049914
yy	44492.534645	-45212.632102	-720.097457
zz	76828.811158	-77533.795090	-704.983932
xy	-48541.914566	48568.073249	26.158684
xz	-65028.013632	65091.167264	63.153632
yz	19674.630886	-19706.556359	-31.925473


1/3 trace	-737.043768
Anisotropy	150.501165

Orbitals specifications


Serial	1
Label	a
Occupied orbitals	558
Secondary orbitals	1950
Number of basis functions	2508

Frontier orbitals

All Homo/Lumo range:

Final results


Total energy b-p	-6699.186208310	Eh
Empirical dispersive energy correction	-0.955155459

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