Equatorial_ISOMER

Title:	Equatorial_ISOMER
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101786
Program:
Author:	Ballester, Pablo
Formula:	C73H72N8O8
Calculation type:	Geometry optimization
Method(s):	DFT (b-p, ri-j, gridsize:m3)

ATOM INFO

Atomic coordinates [Å] (optimized)

161
Equatorial_ISOMER
N	15.239703	-4.923686	-0.148168
C	13.775757	-2.108867	-4.276301
C	13.372605	-1.810826	-2.973221
N	14.239128	-2.473722	-2.117443
N	12.374818	-4.707400	1.436134
C	14.913693	-2.966268	-4.193538
N	11.436977	-2.194887	-0.442422
C	15.187492	-3.180919	-2.841838
C	16.368746	-3.902376	-2.205645
C	14.222372	-4.814303	3.857378
C	10.274256	-2.744804	0.075171
C	13.735352	2.594904	-0.332129
C	18.929530	-1.069530	-0.054471
C	10.629617	-2.403955	2.560774
C	11.142079	-2.900885	3.775518
C	15.954817	-5.072128	-1.325207
C	10.993117	-4.674843	1.528472
C	14.996911	-5.495052	2.899988
C	10.187950	-3.387765	1.450032
C	12.243951	-0.904208	-2.500148
C	14.045394	0.842297	-2.008766
C	15.058042	-6.153164	0.463183
C	17.981598	-0.622889	-0.986948
C	16.242760	-6.431375	-1.463587
C	16.238044	-4.063287	5.001455
C	14.321737	-6.329412	1.783558
C	14.447205	-7.809649	2.223627
C	8.702880	-3.716994	1.745962
C	11.196654	-1.659408	-1.698090
C	17.151842	-1.532265	-1.664192
C	17.279084	-4.436623	-3.341146
C	15.679373	-7.110053	-0.341282
C	17.243722	-2.908158	-1.408384
C	18.200667	-3.366304	-0.477765
C	14.520458	1.972307	-1.320650
C	12.785363	0.301627	-1.694419
C	10.567876	-5.974004	1.809439
C	11.994761	0.924997	-0.707976
C	9.850017	-1.878837	-1.989247
C	10.432192	-1.017151	2.414730
C	11.729664	-6.799454	1.899856
C	12.471263	2.065407	-0.037951
C	19.034882	-2.452227	0.184652
C	11.498161	-2.021606	4.812044
C	16.401850	-5.462211	3.005523
C	9.271097	-2.559667	-0.876943
C	14.834227	-4.084536	4.893889
C	11.558232	-0.290238	-3.747855
C	17.010173	-4.758569	4.056975
C	11.299941	-0.635730	4.662659
C	10.753677	-0.144667	3.468305
C	12.843782	-5.990636	1.671681
H	13.972885	-8.479721	1.481468
H	13.953974	-7.956074	3.202640
H	10.747392	0.393346	-3.435196
H	12.293405	0.289811	-4.336462
H	18.158827	-4.951513	-2.912863
H	17.639941	-3.596747	-3.963545
H	8.604974	-4.156414	2.756142
H	8.304493	-4.435869	1.004755
O	17.837885	0.742022	-1.182769
H	16.430153	-1.166842	-2.406297
H	18.273117	-4.444526	-0.271390
H	19.779258	-2.817446	0.908623
H	13.301142	-1.751091	-5.194507
H	14.215867	-2.408886	-1.080042
H	15.475851	-3.377426	-5.036975
H	14.886024	-4.018352	0.222103
H	16.798829	-6.891264	-2.285918
H	15.720084	-8.186151	-0.148047
H	12.350263	-2.163199	0.050132
H	9.331930	-1.577739	-2.904506
H	8.229601	-2.881427	-0.785668
H	12.980786	-3.876577	1.287278
H	9.531095	-6.297724	1.939159
H	11.745586	-7.871910	2.114458
H	13.132351	-4.844351	3.756529
H	11.240850	-3.989582	3.888515
H	14.654102	0.362033	-2.787832
H	15.511843	-8.090435	2.324742
H	8.096507	-2.793231	1.707952
H	16.726119	-5.149134	-3.982549
O	15.775626	2.507653	-1.530794
H	11.002692	0.513949	-0.475501
H	10.018754	-0.631949	1.471750
H	11.848659	2.547293	0.731164
O	12.010345	-2.426130	6.031367
H	17.008618	-5.980371	2.248266
O	14.145040	-3.315244	5.807196
H	11.130997	-1.082286	-4.392130
H	18.107688	-4.737804	4.138360
H	10.594798	0.938052	3.350082
H	14.133162	3.480007	0.183983
H	19.573215	-0.339104	0.455277
H	16.698064	-3.500016	5.825710
H	11.581734	0.029509	5.490881
C	12.784322	-3.588016	6.139020
H	12.753647	-3.853748	7.214301
H	12.391490	-4.431421	5.535317
C	17.913110	1.158463	-4.821621
C	17.545328	1.161906	-2.466372
C	18.292569	0.692209	-3.562249
C	16.478502	2.083028	-2.643122
C	16.131100	2.565683	-3.913937
C	16.853123	2.092599	-5.019292
H	19.109753	-0.027064	-3.435204
H	15.297788	3.271373	-4.029060
C	19.045271	2.814738	-8.714614
C	17.973097	1.716025	-8.458901
C	18.576757	0.342265	-8.813219
C	19.819899	0.031681	-7.954374
C	20.885058	1.143124	-8.186600
C	20.396041	2.594985	-7.996076
H	18.628638	3.804592	-8.445730
H	19.243682	2.826329	-9.808190
C	16.715370	2.017649	-9.284494
C	17.629216	1.693625	-6.994510
H	18.868453	0.335651	-9.884977
H	17.812916	-0.453702	-8.681055
C	20.421789	-1.331046	-8.321906
C	19.433280	-0.001234	-6.466152
H	21.757679	0.963182	-7.528174
H	21.229114	1.034529	-9.237569
C	21.448356	3.570264	-8.585104
C	20.362172	2.932157	-6.494133
N	18.403646	0.901407	-6.110102
N	16.707485	2.389341	-6.376288
O	19.525386	3.960266	-6.207543
O	21.058333	2.401083	-5.648161
H	19.592396	4.100733	-5.237130
H	22.430807	3.435179	-8.090867
H	21.130260	4.622822	-8.450826
H	21.574019	3.380549	-9.670375
H	15.952151	1.227106	-9.142818
H	16.967253	2.075096	-10.362423
H	16.265613	2.977191	-8.966368
H	20.744994	-1.330213	-9.381755
H	21.293634	-1.558480	-7.680514
H	19.681114	-2.143347	-8.182705
N	14.718417	-1.627905	1.550062
C	13.910317	-1.391104	2.792823
C	14.676879	-0.399586	3.714233
N	15.948195	0.006397	3.107271
C	16.771940	-1.182595	2.886562
C	16.058558	-2.189033	1.937729
C	14.921802	-0.309610	0.858657
C	15.684382	0.650596	1.817335
O	14.046174	-2.510488	0.711295
H	12.936588	-1.009424	2.445007
H	13.768848	-2.384918	3.242883
H	14.059169	0.501826	3.894868
H	14.870961	-0.877126	4.694410
H	17.739056	-0.873963	2.446051
H	16.974875	-1.666175	3.861207
H	16.599992	-2.357555	0.994774
H	15.853925	-3.162021	2.408369
H	15.476405	-0.537256	-0.066205
H	13.911099	0.042563	0.600161
H	16.641675	0.962006	1.356226
H	15.081903	1.564134	1.985646
O	19.947549	-0.722571	-5.630220

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	C22	1.385051
N1	H68	1.040105
N1	C16	1.385224
C2	C3	1.396202
C2	H65	1.093784
C2	C6	1.427194
C3	C20	1.523027
C3	N4	1.386597
N4	C8	1.387181
N4	H66	1.039685
N5	H74	1.039049
N5	C17	1.385165
N5	C52	1.386400
C6	C8	1.395755
C6	H67	1.093827
N7	C29	1.386071
N7	H71	1.038126
N7	C11	1.386446
C8	C9	1.523353
C9	C33	1.545858
C9	C16	1.521455
C9	C31	1.550322
C10	C47	1.407580
C10	H77	1.095089
C10	C18	1.407097
C11	C19	1.520227
C11	C46	1.395395
C12	C42	1.401724
C12	C35	1.407549
C12	H93	1.099105
C13	H94	1.098952
C13	C43	1.407172
C13	C23	1.402703
C14	C15	1.408956
C14	C19	1.548128
C14	C40	1.408379
C15	H78	1.098993
C15	C44	1.405102
C16	C24	1.396286
C17	C19	1.520204
C17	C37	1.395561
C18	C26	1.548688
C18	C45	1.409280
C19	C28	1.549645
C20	C36	1.548019
C20	C48	1.550466
C20	C29	1.520018
C21	C36	1.406704
C21	C35	1.405742
C21	H79	1.099147
C22	C26	1.522038
C22	C32	1.396014
C23	C30	1.405033
C23	O61	1.386356
C24	C32	1.427437
C24	H69	1.094047
C25	H95	1.099222
C25	C49	1.404152
C25	C47	1.408092
C26	C27	1.549356
C26	C52	1.520406
C27	H54	1.105976
C27	H53	1.106696
C27	H80	1.105676
C28	H60	1.106743
C28	H81	1.105654
C28	H59	1.105956
C29	C39	1.395118
C30	C33	1.402484
C30	H62	1.097765
C31	H58	1.105889
C31	H82	1.106725
C31	H57	1.105661
C32	H70	1.094068
C33	C34	1.411274
C34	H63	1.100183
C34	C43	1.403655
C35	O83	1.380653
C36	C38	1.409508
C37	H75	1.093863
C37	C41	1.428039
C38	C42	1.405888
C38	H84	1.098729
C39	H72	1.093971
C39	C46	1.426849
C40	H85	1.099328
C40	C51	1.405205
C41	H76	1.093833
C41	C52	1.395532
C42	H86	1.100631
C43	H64	1.100734
C44	C50	1.407927
C44	O87	1.383012
C45	C49	1.403823
C45	H88	1.100043
C46	H73	1.093881
C47	O89	1.378738
C48	H90	1.106779
C48	H55	1.105669
C48	H56	1.106071
C49	H91	1.100724
C50	C51	1.402151
C50	H96	1.099046
C51	H92	1.100681
O61	C101	1.381857
O83	C103	1.382612
O87	C97	1.400217
O89	C97	1.426908
C97	H99	1.109102
C97	H98	1.108053
C100	C102	1.395492
C100	N126	1.402458
C100	C105	1.426624
C101	C103	1.420502
C101	C102	1.407100
C102	H106	1.096030
C103	C104	1.403073
C104	H107	1.098026
C104	C105	1.402475
C105	N127	1.396676
C108	H115	1.111489
C108	H114	1.107111
C108	C109	1.556315
C108	C113	1.545694
C109	C117	1.504393
C109	C116	1.534424
C109	C110	1.541805
C110	H118	1.110764
C110	C111	1.542556
C110	H119	1.111073
C111	C112	1.556854
C111	C121	1.537973
C111	C120	1.534397
C112	C113	1.543806
C112	H123	1.111172
C112	H122	1.107868
C113	C124	1.550965
C113	C125	1.539697
C116	H135	1.108457
C116	H136	1.106439
C116	H134	1.107941
C117	N127	1.309888
C117	N126	1.417578
C120	H137	1.108036
C120	H138	1.105994
C120	H139	1.108066
C121	N126	1.414807
C121	O161	1.218023
C124	H132	1.107743
C124	H133	1.108872
C124	H131	1.108028
C125	O129	1.217517
C125	O128	1.356227
O128	H130	0.982814
N140	C146	1.502434
N140	C141	1.501184
N140	O148	1.390824
N140	C145	1.503705
C141	H150	1.100106
C141	H149	1.102181
C141	C142	1.555546
C142	H152	1.107456
C142	H151	1.107582
C142	N143	1.466107
N143	C147	1.465785
N143	C144	1.463205
C144	H153	1.106624
C144	H154	1.106782
C144	C145	1.556315
C145	H156	1.100037
C145	H155	1.100325
C146	H158	1.101075
C146	C147	1.556466
C146	H157	1.102169
C147	H159	1.107252
C147	H160	1.107185

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	18161.207690	-18159.665681	1.542009
y	-1737.048933	1738.696434	1.647502
z	-1366.281596	1365.998499	-0.283097
μ [Debye]			5.7806

Quadrupole moment

	NUC	ELEC	TOTAL
xx	546288.635719	-546587.568677	-298.932959
yy	23610.039837	-24005.727173	-395.687336
zz	40961.265427	-41297.784457	-336.519030
xy	-41773.070971	41814.226679	41.155709
xz	-57382.699606	57351.821589	-30.878017
yz	-11576.694908	11557.312804	-19.382105


1/3 trace	-343.713108
Anisotropy	127.303716

Orbitals specifications


Serial	1
Label	a
Occupied orbitals	315
Secondary orbitals	1291
Number of basis functions	1606

Frontier orbitals

All Homo/Lumo range:

Final results


Total energy b-p	-3862.836290331	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