Quinoxailine-axial_comple-methylene

Title:	Quinoxailine-axial_comple-methylene_down
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101789
Program:
Author:	Ballester, Pablo
Formula:	C75H65N9O10
Calculation type:	Geometry optimization
Method(s):	DFT (b-p, ri-j, gridsize:m3)

ATOM INFO

Atomic coordinates [Å] (optimized)

159
Quinoxailine-axial_comple-methylene_down
N	-13.360466	17.994028	-0.248377
C	-14.417864	17.131750	-0.016872
C	-12.562811	18.111284	0.876324
C	-14.285259	16.670594	1.293264
C	-13.120927	17.283242	1.853095
C	-11.333153	19.006702	0.933436
H	-14.951905	15.965159	1.798461
H	-12.731467	17.127181	2.863420
N	-14.181978	16.741153	-3.219748
C	-13.899350	15.888257	-4.270870
C	-14.951114	16.107694	-2.262750
C	-14.490026	14.661094	-3.964574
C	-15.151261	14.798909	-2.702265
C	-15.496683	16.864575	-1.060028
H	-14.463115	13.761209	-4.586969
H	-15.719107	14.023845	-2.178108
C	-16.128659	18.191958	-1.547875
C	-16.622600	16.028513	-0.407760
N	-11.363490	17.708415	-4.401098
C	-10.004383	17.949449	-4.491621
C	-11.750472	16.732018	-5.301363
C	-9.500327	17.081822	-5.460408
C	-10.596991	16.316129	-5.968513
C	-13.207015	16.374553	-5.535035
H	-8.454226	17.002714	-5.771197
H	-10.544310	15.543991	-6.742174
N	-10.520992	18.934082	-1.462855
C	-10.300701	18.650163	-0.128205
C	-9.368187	18.761810	-2.202873
C	-8.964490	18.261108	-0.014487
C	-8.378031	18.329815	-1.318787
C	-9.329895	19.053279	-3.694908
H	-8.453319	17.980410	0.911786
H	-7.342489	18.089350	-1.579473
C	-9.990215	20.426132	-3.992061
C	-7.853747	19.157209	-4.146897
C	-13.983556	17.596638	-6.100020
C	-13.280959	15.262993	-6.608205
C	-10.687319	18.863560	2.332151
C	-11.682800	20.510477	0.757373
H	-17.423813	15.829842	-1.143465
H	-17.055015	16.577101	0.449994
H	-16.229173	15.059458	-0.044781
H	-7.801951	19.405411	-5.223683
H	-7.334442	19.948342	-3.575204
H	-7.326163	18.198395	-3.980743
H	-14.334707	14.991884	-6.804928
H	-12.830910	15.616087	-7.554897
H	-12.737019	14.359858	-6.270157
H	-9.800632	19.519154	2.411590
H	-11.409351	19.157916	3.116568
H	-10.374851	17.816724	2.510868
C	-10.663000	21.409467	0.369552
C	-12.969466	21.019290	1.009951
C	-10.924404	22.779852	0.238387
C	-13.221777	22.395267	0.857104
C	-12.209726	23.291904	0.480474
H	-9.655673	21.016087	0.170269
H	-13.787918	20.352392	1.312831
H	-10.114681	23.465162	-0.055002
O	-14.527807	22.830090	1.084245
H	-12.444805	24.359806	0.383267
C	-9.720826	21.540340	-3.172056
C	-10.792660	20.603415	-5.133972
C	-10.223109	22.804979	-3.515723
C	-11.320036	21.865164	-5.460990
C	-11.017714	22.981050	-4.657682
H	-9.107465	21.409773	-2.269478
H	-11.005820	19.728583	-5.755834
H	-10.002023	23.671944	-2.875105
O	-12.164594	22.096295	-6.526039
H	-11.435401	23.961623	-4.924977
C	-13.311316	18.652287	-6.749403
C	-15.390626	17.620561	-6.027076
C	-14.036076	19.729989	-7.292643
C	-16.111144	18.677737	-6.605384
C	-15.442895	19.737808	-7.231991
H	-12.218930	18.591541	-6.843922
H	-15.912704	16.796529	-5.520338
O	-13.472487	20.804343	-7.949573
H	-17.210458	18.681596	-6.558314
H	-15.983140	20.582904	-7.682109
C	-16.845971	18.260353	-2.762939
C	-16.030765	19.352894	-0.772769
C	-16.586967	20.562751	-1.217683
C	-17.424051	19.467273	-3.182253
C	-17.299145	20.646270	-2.423147
H	-16.939687	17.356800	-3.381478
H	-15.497420	19.346424	0.185537
O	-16.342128	21.614340	-0.346905
H	-17.977906	19.501848	-4.132293
H	-17.722483	21.602971	-2.748621
C	-15.134879	23.573564	0.112185
C	-16.142709	22.902076	-0.690982
N	-14.801231	24.815760	-0.105190
N	-16.775866	23.506673	-1.665549
C	-15.460013	25.496067	-1.101092
C	-16.473709	24.825905	-1.899864
H	-13.259706	18.554882	-1.107474
H	-13.911595	17.733473	-3.162268
H	-12.003987	18.275419	-3.826580
C	-12.170936	21.239460	-7.661685
H	-11.411352	19.266604	-1.861356
N	-15.672233	28.852356	-2.759614
N	-17.266238	27.834156	-4.024774
C	-16.510608	29.005030	-3.750019
C	-18.269765	27.695215	-5.013318
C	-16.663035	30.208913	-4.635807
O	-18.915955	26.666658	-5.103906
C	-18.435250	28.918440	-5.934459
C	-18.111676	30.214112	-5.162717
C	-16.335722	31.484243	-3.847190
C	-19.877699	28.929418	-6.459329
C	-15.679446	30.069624	-5.836720
C	-17.452457	28.799534	-7.136355
C	-15.951502	28.874380	-6.777610
C	-15.491910	27.528913	-6.195464
O	-16.055611	26.476043	-6.550879
O	-14.465656	27.574076	-5.382272
C	-15.118280	29.044208	-8.074267
H	-18.252843	31.081414	-5.841390
H	-18.821476	30.345980	-4.318489
H	-17.040300	31.616668	-3.002882
H	-15.313740	31.428422	-3.427292
H	-16.407917	32.371232	-4.507946
H	-20.602464	29.044678	-5.629044
H	-20.110058	27.982308	-6.980924
H	-20.019246	29.772591	-7.164175
H	-15.769223	30.999556	-6.437862
H	-14.641493	30.020617	-5.454534
H	-17.653118	27.862724	-7.690779
H	-17.682494	29.646760	-7.816203
H	-14.271190	26.629973	-4.974085
H	-14.035503	29.093288	-7.844830
H	-15.293904	28.198896	-8.768003
H	-15.407769	29.982935	-8.588229
C	-15.130649	26.853175	-1.332712
C	-15.813326	27.529220	-2.337511
C	-16.820303	26.855949	-3.117031
C	-17.171120	25.526515	-2.922901
H	-14.361303	27.341452	-0.721034
H	-17.939781	25.023691	-3.518808
C	-14.367410	22.953203	-3.991327
C	-14.845783	21.767083	-4.572503
C	-14.413546	20.539054	-4.099130
N	-13.526125	20.482897	-3.062732
C	-13.109647	21.615627	-2.418116
C	-13.510086	22.861750	-2.881346
C	-14.680122	24.269231	-4.613516
O	-15.626903	24.218045	-5.515949
O	-14.036508	25.292900	-4.302182
H	-15.531199	21.798908	-5.426133
H	-14.725570	19.570872	-4.507877
O	-13.049634	19.316902	-2.695047
H	-12.407434	21.456875	-1.591957
H	-13.126308	23.765995	-2.392817
H	-15.786001	25.160075	-5.946302
H	-11.878558	21.849645	-8.539387
H	-11.453651	20.402986	-7.534657

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	C3	1.383819
N1	H99	1.030901
N1	C2	1.383911
C2	C14	1.524273
C2	C4	1.395244
C3	C6	1.522200
C3	C5	1.396864
C4	C5	1.429831
C4	H7	1.094203
C5	H8	1.093980
C6	C28	1.523207
C6	C39	1.547255
C6	C40	1.553896
N9	H100	1.030101
N9	C10	1.382812
N9	C11	1.381551
C10	C24	1.521158
C10	C12	1.395938
C11	C13	1.395045
C11	C14	1.522188
C12	C13	1.431660
C12	H15	1.094482
C13	H16	1.094492
C14	C17	1.548978
C14	C18	1.546655
C17	C84	1.399337
C17	C83	1.412655
C18	H43	1.107070
C18	H41	1.105746
C18	H42	1.106198
N19	H101	1.030438
N19	C20	1.383280
N19	C21	1.383323
C20	C32	1.519252
C20	C22	1.394774
C21	C23	1.395913
C21	C24	1.517861
C22	H25	1.094155
C22	C23	1.430779
C23	H26	1.094314
C24	C37	1.554257
C24	C38	1.546844
N27	H103	1.030590
N27	C28	1.382182
N27	C29	1.380674
C28	C30	1.396337
C29	C32	1.520720
C29	C31	1.395935
C30	C31	1.431731
C30	H33	1.094563
C31	H34	1.094590
C32	C36	1.547291
C32	C35	1.552110
C35	C64	1.406879
C35	C63	1.409411
C36	H46	1.106922
C36	H44	1.106235
C36	H45	1.105623
C37	C73	1.409965
C37	C74	1.409163
C38	H49	1.107159
C38	H48	1.106094
C38	H47	1.105706
C39	H52	1.106996
C39	H51	1.106022
C39	H50	1.105589
C40	C53	1.413712
C40	C54	1.406482
C53	H58	1.099623
C53	C55	1.401246
C54	C56	1.407244
C54	H59	1.098341
C55	C57	1.404584
C55	H60	1.100626
C56	C57	1.403586
C56	O61	1.395126
C57	H62	1.097782
O61	C93	1.366086
C63	C65	1.403463
C63	H68	1.099048
C64	C66	1.406086
C64	H69	1.094295
C65	C67	1.402308
C65	H70	1.100409
C66	C67	1.407801
C66	O71	1.378778
C67	H72	1.098833
O71	C102	1.422638
C73	H78	1.098149
C73	C75	1.407774
C74	H79	1.099262
C74	C76	1.403997
C75	O80	1.379647
C75	C77	1.408148
C76	H81	1.100327
C76	C77	1.401051
C77	H82	1.099390
O80	C102	1.402228
C83	H88	1.098991
C83	C86	1.402375
C84	H89	1.096745
C84	C85	1.403945
C85	C87	1.402611
C85	O90	1.387098
C86	H91	1.100240
C86	C87	1.407791
C87	H92	1.095639
O90	C94	1.347746
C93	N95	1.304463
C93	C94	1.453167
C94	N96	1.310042
N95	C97	1.374275
N96	C98	1.373526
C97	C137	1.415581
C97	C98	1.454213
C98	C140	1.422618
C102	H158	1.108229
C102	H159	1.109199
N104	C106	1.306554
N104	C138	1.395983
N105	C107	1.415483
N105	C139	1.407033
N105	C106	1.420357
C106	C108	1.502394
C107	O109	1.218072
C107	C110	1.540183
C108	C112	1.534770
C108	C111	1.541499
C108	C114	1.558538
C110	C113	1.535014
C110	C115	1.557105
C110	C111	1.542418
C111	H122	1.110823
C111	H121	1.110287
C112	H125	1.108404
C112	H124	1.106290
C112	H123	1.107619
C113	H128	1.108054
C113	H126	1.108125
C113	H127	1.105925
C114	H130	1.107164
C114	H129	1.110948
C114	C116	1.545282
C115	H131	1.106917
C115	H132	1.110361
C115	C116	1.545046
C116	C120	1.550619
C116	C117	1.536359
C117	O119	1.310160
C117	O118	1.246039
O119	H133	1.046788
C120	H136	1.108679
C120	H135	1.107549
C120	H134	1.107907
C137	C138	1.390217
C137	H141	1.097478
C138	C139	1.440468
C139	C140	1.388580
C140	H142	1.094887
C143	C148	1.405499
C143	C144	1.404808
C143	C149	1.488905
C144	C145	1.385268
C144	H152	1.095213
C145	H153	1.096271
C145	N146	1.365573
N146	O154	1.312166
N146	C147	1.368233
C147	H155	1.095831
C147	C148	1.388436
C148	H156	1.097089
C149	O150	1.308969
C149	O151	1.248626
O150	H157	1.047824

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-17455.642657	17454.823772	-0.818885
y	27163.283425	-27159.523242	3.760184
z	-4093.413305	4090.770015	-2.643290
μ [Debye]			11.8666

Quadrupole moment

	NUC	ELEC	TOTAL
xx	480148.561708	-480506.395055	-357.833347
yy	1166575.733948	-1166646.199103	-70.465155
zz	42390.989358	-42758.801237	-367.811879
xy	-734273.637638	734136.335389	-137.302249
xz	111782.706454	-111702.734972	79.971481
yz	-176053.937042	175906.857876	-147.079166


1/3 trace	-265.370127
Anisotropy	475.590623

Orbitals specifications


Serial	1
Label	a
Occupied orbitals	329
Secondary orbitals	1312
Number of basis functions	1641

Frontier orbitals

All Homo/Lumo range:

Final results


Total energy b-p	-4139.977828341	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