Quinoxaline_equatorial_complex-methylene

Title:	Quinoxaline_equatorial_complex-methylene_down
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101788
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
Quinoxaline_equatorial_complex-methylene_down
N	-12.793504	18.311105	0.250967
C	-13.897089	17.614407	0.707435
C	-11.853837	18.461014	1.253880
C	-13.651128	17.291130	2.041765
C	-12.366005	17.820360	2.384854
C	-10.578634	19.265886	1.063271
H	-14.323554	16.738491	2.705261
H	-11.870573	17.738669	3.357090
N	-14.138331	16.795587	-2.398511
C	-14.106516	15.756275	-3.309930
C	-14.898941	16.459852	-1.294717
C	-14.853088	14.712728	-2.759599
C	-15.350993	15.155107	-1.493165
C	-15.137707	17.440938	-0.159885
H	-15.033206	13.737867	-3.222844
H	-15.973133	14.578487	-0.801559
C	-15.559248	18.827649	-0.705355
C	-16.298217	16.923574	0.722031
N	-11.412121	17.216472	-4.003089
C	-10.047449	17.254829	-4.214998
C	-11.976514	16.116474	-4.621436
C	-9.719528	16.131235	-4.973626
C	-10.933148	15.414387	-5.228603
C	-13.480361	15.914235	-4.685962
H	-8.716072	15.852004	-5.309488
H	-11.030092	14.485368	-5.798889
N	-10.102089	18.776686	-1.386113
C	-9.707573	18.724276	-0.061037
C	-9.062126	18.426639	-2.226413
C	-8.378000	18.297958	-0.054412
C	-7.972268	18.110911	-1.413840
C	-9.213118	18.434468	-3.740459
H	-7.754714	18.152899	0.833296
H	-6.987267	17.779614	-1.757035
C	-9.869574	19.751671	-4.232099
C	-7.809105	18.351222	-4.383784
C	-14.146939	17.109625	-5.420806
C	-13.780365	14.650694	-5.525505
C	-9.770945	19.235050	2.382982
C	-10.901016	20.761669	0.784303
H	-17.213900	16.803226	0.113357
H	-16.506100	17.643034	1.535844
H	-16.041904	15.944869	1.172264
H	-7.893241	18.375668	-5.486563
H	-7.189536	19.206814	-4.055420
H	-7.298289	17.413021	-4.092429
H	-14.872594	14.498107	-5.607975
H	-13.367392	14.764337	-6.545261
H	-13.328725	13.756012	-5.055545
H	-8.852722	19.843158	2.282986
H	-10.374823	19.656388	3.208198
H	-9.487871	18.196574	2.641579
C	-10.013455	21.542491	0.017179
C	-12.021877	21.380971	1.378546
C	-10.258655	22.910697	-0.183261
C	-12.236663	22.761165	1.198617
C	-11.373105	23.529089	0.395712
H	-9.116687	21.070010	-0.406658
H	-12.693192	20.780465	2.010182
H	-9.562051	23.507860	-0.791305
O	-13.261169	23.458830	1.805261
H	-11.579704	24.601116	0.268391
C	-9.729947	20.956396	-3.522700
C	-10.573990	19.751992	-5.454679
C	-10.309150	22.136608	-4.020242
C	-11.149716	20.932236	-5.950159
C	-11.017691	22.135029	-5.225889
H	-9.175334	20.967013	-2.577189
H	-10.657175	18.799929	-5.992981
H	-10.211631	23.073636	-3.452076
O	-11.875729	21.034844	-7.116939
H	-11.485345	23.044636	-5.626994
C	-13.432335	17.840813	-6.391897
C	-15.498878	17.427214	-5.181303
C	-14.056526	18.886168	-7.098630
C	-16.120180	18.464156	-5.895732
C	-15.404938	19.203453	-6.848476
H	-12.389723	17.558822	-6.592998
H	-16.060083	16.844509	-4.436653
O	-13.439870	19.622838	-8.090003
H	-17.176741	18.704623	-5.702572
H	-15.866778	20.022647	-7.417617
C	-16.224124	19.001111	-1.935520
C	-15.305636	19.958119	0.086137
C	-15.694293	21.230696	-0.344559
C	-16.601005	20.285760	-2.362737
C	-16.343343	21.417352	-1.571651
H	-16.435116	18.128579	-2.566379
H	-14.789060	19.835815	1.046331
O	-15.336415	22.353581	0.397671
H	-17.103266	20.407886	-3.334226
H	-16.625375	22.429973	-1.889827
C	-14.235472	22.778442	2.489956
C	-15.353658	22.234724	1.760108
N	-14.146546	22.684169	3.789564
N	-16.352352	21.644757	2.365539
C	-15.164483	22.059826	4.462235
C	-16.306919	21.534117	3.726917
H	-12.748396	18.745008	-0.682306
H	-13.731615	17.731518	-2.539064
H	-11.931090	17.977427	-3.541828
C	-12.072785	19.937333	-7.989522
H	-11.011438	19.118907	-1.728603
N	-16.318821	21.062506	7.894836
N	-18.130816	20.278534	6.764800
C	-17.487911	20.486264	8.010694
C	-19.395293	19.674375	6.556972
C	-18.205415	20.124900	9.282947
O	-19.806054	19.459434	5.431544
C	-20.161655	19.342638	7.848529
C	-19.166930	18.962530	8.964571
C	-17.187536	19.742707	10.366911
C	-21.125884	18.186192	7.548984
C	-19.039882	21.350782	9.754790
C	-20.980673	20.586464	8.301703
C	-20.156361	21.799057	8.783842
C	-19.638110	22.585300	7.565438
O	-20.160917	22.585613	6.465809
O	-18.565977	23.360650	7.862343
C	-21.092003	22.795487	9.516158
H	-19.736209	18.698724	9.880888
H	-18.589172	18.059771	8.672262
H	-16.608664	18.847105	10.066498
H	-16.469700	20.567909	10.531956
H	-17.709405	19.520546	11.319210
H	-20.572902	17.276063	7.242702
H	-21.813703	18.454700	6.726048
H	-21.721642	17.945613	8.451771
H	-19.521736	21.062572	10.714574
H	-18.360652	22.197882	9.968615
H	-21.652447	20.904932	7.481124
H	-21.619572	20.251823	9.146502
H	-18.331733	23.829666	7.030998
H	-20.529178	23.684050	9.864289
H	-21.906354	23.136337	8.846660
H	-21.548256	22.305034	10.399555
C	-15.086500	21.927508	5.873189
C	-16.140422	21.298622	6.529087
C	-17.272400	20.802528	5.784742
C	-17.383015	20.898935	4.406287
H	-14.214401	22.322515	6.410407
H	-18.245412	20.515010	3.851011
C	-14.060433	22.875487	-3.764332
C	-14.210225	21.719779	-4.552203
C	-13.751434	20.499647	-4.077181
N	-13.141229	20.419989	-2.857862
C	-12.983979	21.526046	-2.069388
C	-13.443908	22.759375	-2.505513
C	-14.522487	24.222090	-4.209640
O	-15.060363	24.195986	-5.456076
O	-14.429115	25.236685	-3.541312
H	-14.668813	21.756876	-5.547236
H	-13.818109	19.554087	-4.626236
O	-12.697177	19.260099	-2.440001
H	-12.494109	21.350858	-1.103949
H	-13.327324	23.637581	-1.857723
H	-15.325587	25.120410	-5.653835
H	-11.783548	20.268931	-9.005257
H	-11.455564	19.064783	-7.694397

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	H99	1.030196
N1	C2	1.382624
N1	C3	1.382491
C2	C4	1.394791
C2	C14	1.523637
C3	C5	1.397088
C3	C6	1.519966
C4	C5	1.431550
C4	H7	1.094437
C5	H8	1.094243
C6	C40	1.555353
C6	C39	1.547563
C6	C28	1.521892
N9	H100	1.030116
N9	C10	1.382703
N9	C11	1.381885
C10	C24	1.520028
C10	C12	1.396146
C11	C14	1.519007
C11	C13	1.395024
C12	C13	1.430896
C12	H15	1.094254
C13	H16	1.094472
C14	C17	1.548612
C14	C18	1.546681
C17	C84	1.403118
C17	C83	1.409061
C18	H41	1.106094
C18	H43	1.107371
C18	H42	1.105952
N19	C20	1.381560
N19	C21	1.382348
N19	H101	1.030118
C20	C32	1.520803
C20	C22	1.394816
C21	C24	1.518757
C21	C23	1.396492
C22	C23	1.432396
C22	H25	1.094393
C23	H26	1.094395
C24	C37	1.553474
C24	C38	1.546406
N27	H103	1.030209
N27	C28	1.383551
N27	C29	1.382085
C28	C30	1.396265
C29	C32	1.521576
C29	C31	1.395618
C30	H33	1.094328
C30	C31	1.430961
C31	H34	1.094426
C32	C36	1.546625
C32	C35	1.551666
C35	C63	1.405028
C35	C64	1.410994
C36	H46	1.107268
C36	H44	1.106254
C36	H45	1.106222
C37	C73	1.410075
C37	C74	1.409242
C38	H49	1.106932
C38	H48	1.106057
C38	H47	1.105915
C39	H51	1.105973
C39	H50	1.105861
C39	H52	1.106994
C40	C53	1.409229
C40	C54	1.411733
C53	C55	1.404381
C53	H58	1.098668
C54	H59	1.100106
C54	C56	1.408348
C55	C57	1.399863
C55	H60	1.100717
C56	C57	1.407159
C56	O61	1.379988
C57	H62	1.099152
O61	C93	1.371496
C63	C65	1.405676
C63	H68	1.096221
C64	C66	1.403545
C64	H69	1.096864
C65	H70	1.100156
C65	C67	1.398434
C66	C67	1.410216
C66	O71	1.378042
C67	H72	1.098622
O71	C102	1.415897
C73	H78	1.098636
C73	C75	1.407783
C74	H79	1.099545
C74	C76	1.404164
C75	O80	1.380494
C75	C77	1.407645
C76	H81	1.100661
C76	C77	1.402088
C77	H82	1.099226
O80	C102	1.406387
C83	C86	1.405304
C83	H88	1.097184
C84	H89	1.097170
C84	C85	1.398573
C85	C87	1.400664
C85	O90	1.392785
C86	H91	1.100442
C86	C87	1.404531
C87	H92	1.098263
O90	C94	1.367720
C93	C94	1.441752
C93	N95	1.306053
C94	N96	1.308433
N95	C97	1.370579
N96	C98	1.366622
C97	C137	1.419288
C97	C98	1.456785
C98	C140	1.422316
C102	H158	1.106947
C102	H159	1.108785
N104	C106	1.308529
N104	C138	1.397443
N105	C107	1.416723
N105	C106	1.417296
N105	C139	1.404265
C106	C108	1.504667
C107	C110	1.538012
C107	O109	1.217173
C108	C111	1.541746
C108	C112	1.535294
C108	C114	1.556200
C110	C111	1.542566
C110	C113	1.535198
C110	C115	1.556683
C111	H122	1.110956
C111	H121	1.110544
C112	H123	1.107900
C112	H125	1.108411
C112	H124	1.106114
C113	H128	1.108075
C113	H126	1.108122
C113	H127	1.105629
C114	H129	1.111951
C114	H130	1.106641
C114	C116	1.546032
C115	C116	1.543480
C115	H131	1.107273
C115	H132	1.110793
C116	C117	1.539893
C116	C120	1.550673
C117	O118	1.217584
C117	O119	1.356020
O119	H133	0.982843
C120	H134	1.107931
C120	H135	1.107959
C120	H136	1.108648
C137	H141	1.097811
C137	C138	1.391565
C138	C139	1.442752
C139	C140	1.386243
C140	H142	1.095198
C143	C148	1.406489
C143	C149	1.491688
C143	C144	1.406712
C144	H152	1.096253
C144	C145	1.387393
C145	N146	1.365808
C145	H153	1.095441
N146	O154	1.310395
N146	C147	1.367400
C147	H155	1.096692
C147	C148	1.386666
C148	H156	1.097484
C149	O151	1.218517
C149	O150	1.357790
O150	H157	0.981841

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-17735.402175	17733.620718	-1.781457
y	24757.288200	-24755.844571	1.443629
z	137.016101	-136.458712	0.557389
μ [Debye]			5.9978

Quadrupole moment

	NUC	ELEC	TOTAL
xx	504408.841169	-504708.686658	-299.845489
yy	945113.600761	-945413.973194	-300.372434
zz	59448.615377	-59779.078701	-330.463324
xy	-670978.388934	670877.228826	-101.160108
xz	-29533.444374	29487.824383	-45.619990
yz	12920.996073	-12912.533997	8.462075


1/3 trace	-310.227082
Anisotropy	195.141150

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	-4139.932357706	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