Axial_ISOMER

Title:	Axial_ISOMER
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101785
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
Axial_ISOMER
N	15.174402	-5.035766	-5.711714
C	13.747822	-2.448211	-9.997735
C	13.427962	-1.998255	-8.716364
N	14.286534	-2.635035	-7.832958
N	12.368914	-4.550171	-4.106631
C	14.828293	-3.371201	-9.876040
N	11.535311	-2.107269	-6.140830
C	15.151489	-3.471901	-8.522620
C	16.293979	-4.230886	-7.866024
C	14.207645	-4.679527	-1.641560
C	10.353660	-2.550873	-5.566380
C	14.058059	2.508288	-6.275203
C	19.137620	-1.538747	-5.899653
C	10.780395	-2.104679	-3.103224
C	11.247924	-2.577971	-1.860471
C	15.821128	-5.312020	-6.904872
C	10.990728	-4.437461	-4.018746
C	14.950974	-5.369225	-2.618468
C	10.259990	-3.112137	-4.157346
C	12.370089	-0.993172	-8.289465
C	14.292395	0.656420	-7.847791
C	14.939817	-6.206778	-5.009659
C	18.183408	-1.026248	-6.798686
C	16.007719	-6.694229	-6.962434
C	16.259862	-3.859737	-0.616722
C	14.226864	-6.247411	-3.667190
C	14.286475	-7.695132	-3.118568
C	8.764305	-3.336308	-3.818123
C	11.297889	-1.635918	-7.423169
C	17.267369	-1.894305	-7.423547
C	17.131643	-4.902625	-8.983942
C	15.454327	-7.255994	-5.772655
C	17.257381	-3.268001	-7.137243
C	18.199757	-3.777640	-6.218541
C	14.835076	1.778076	-7.194314
C	12.986854	0.222439	-7.559214
C	10.496969	-5.691661	-3.658460
C	12.208842	0.958888	-6.639671
C	9.934371	-1.788751	-7.672850
C	10.701058	-0.716276	-3.324421
C	11.612775	-6.571921	-3.515288
C	12.741801	2.092811	-6.012260
C	19.129361	-2.918815	-5.620771
C	11.666076	-1.679118	-0.865544
C	16.357387	-5.315812	-2.576479
C	9.342088	-2.362819	-6.508749
C	14.851561	-3.911173	-0.654762
C	11.698943	-0.416789	-9.562179
C	17.000107	-4.573585	-1.571276
C	11.571744	-0.290574	-1.084456
C	11.081477	0.180586	-2.310506
C	12.767810	-5.840065	-3.791731
H	13.768544	-8.394590	-3.801784
H	13.801495	-7.743230	-2.125970
H	10.938394	0.335400	-9.282595
H	12.458366	0.075055	-10.198040
H	17.986676	-5.449690	-8.545511
H	17.526051	-4.133776	-9.673755
H	8.662335	-3.715957	-2.784557
H	8.309618	-4.068637	-4.512076
O	18.063714	0.297975	-7.191752
H	16.558054	-1.468539	-8.144304
H	18.192342	-4.851934	-5.981318
H	19.873882	-3.319490	-4.916117
H	13.255629	-2.148446	-10.927352
H	14.313388	-2.477769	-6.807753
H	15.321143	-3.899432	-10.697136
H	14.907514	-4.085310	-5.388333
H	16.493037	-7.245086	-7.773306
H	15.428897	-8.317392	-5.508540
H	12.457931	-2.100525	-5.668363
H	9.415046	-1.512248	-8.594992
H	8.285814	-2.615607	-6.378992
H	13.017756	-3.770598	-4.325792
H	9.444639	-5.950456	-3.508897
H	11.572101	-7.628537	-3.235320
H	13.114616	-4.747759	-1.689872
H	11.265451	-3.664468	-1.696612
H	14.916377	0.105573	-8.565334
H	15.338503	-8.018607	-3.010376
H	8.211729	-2.381828	-3.895219
H	16.511623	-5.615686	-9.559614
O	16.146227	2.108587	-7.515682
H	11.179170	0.634946	-6.430611
H	10.330766	-0.347550	-4.291384
H	12.127190	2.666871	-5.301887
O	12.142562	-2.057320	0.375859
H	16.937713	-5.849372	-3.343346
O	14.202138	-3.132512	0.278087
H	11.208869	-1.217803	-10.147575
H	18.099474	-4.533875	-1.538694
H	11.009610	1.265208	-2.483969
H	14.464048	3.389582	-5.767492
H	19.893912	-0.908404	-5.424212
H	16.749091	-3.265189	0.168041
H	11.888010	0.391682	-0.282568
C	12.812739	-3.275910	0.558780
H	12.723279	-3.492744	1.641017
H	12.368730	-4.106237	-0.025870
C	18.961778	2.650515	-4.508186
C	18.100639	1.366812	-6.332587
C	19.095900	1.547104	-5.354641
C	17.063419	2.344109	-6.510246
C	17.004083	3.488817	-5.698768
C	17.926218	3.613145	-4.645268
H	19.952691	0.882722	-5.239452
H	16.247392	4.262855	-5.868303
C	18.938277	4.140125	-0.416343
C	19.552942	4.872447	-1.646637
C	21.085391	4.692090	-1.623037
C	21.481950	3.201379	-1.664989
C	20.882486	2.496571	-0.415602
C	19.362802	2.665254	-0.222435
H	17.833794	4.206356	-0.461996
H	19.264437	4.706285	0.483270
C	19.156305	6.354595	-1.618092
C	19.055252	4.235606	-2.912846
H	21.492052	5.142349	-0.692664
H	21.544460	5.239210	-2.474167
C	23.007854	3.037738	-1.660939
C	20.929739	2.535738	-2.936196
H	21.123396	1.416307	-0.449690
H	21.398796	2.933651	0.465940
C	18.983777	2.227369	1.215495
C	18.603617	1.667820	-1.129378
N	19.708001	3.078622	-3.402974
N	18.020510	4.580276	-3.641699
O	17.319894	1.967094	-1.297521
O	19.130174	0.647774	-1.569327
H	16.862826	1.163409	-1.806583
H	19.272397	1.172262	1.393746
H	17.892751	2.324536	1.378167
H	19.508295	2.860867	1.959458
H	19.600645	6.898165	-2.475089
H	19.509798	6.825822	-0.679326
H	18.057120	6.464702	-1.683839
H	23.432924	3.476454	-0.736251
H	23.286274	1.968766	-1.710452
H	23.466991	3.547262	-2.531449
N	14.867858	-1.602355	-4.163986
C	14.122263	-1.424533	-2.871170
C	14.953171	-0.543653	-1.908265
N	16.106077	0.035381	-2.624684
C	17.021266	-1.050817	-3.037423
C	16.255216	-2.108118	-3.870937
C	14.993986	-0.261251	-4.828527
C	15.621589	0.738563	-3.829424
O	14.178243	-2.483068	-4.983899
H	13.155588	-0.974222	-3.149185
H	13.953204	-2.442265	-2.488470
H	14.327715	0.276355	-1.508018
H	15.323448	-1.136018	-1.051034
H	17.850574	-0.599869	-3.611408
H	17.463388	-1.503814	-2.132434
H	16.717422	-2.297376	-4.851348
H	16.128209	-3.067610	-3.345107
H	15.613045	-0.429268	-5.725781
H	13.974707	0.018767	-5.139160
H	16.471658	1.267209	-4.291179
H	14.883097	1.501054	-3.518005
O	21.471522	1.621916	-3.533604

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	H68	1.038831
N1	C22	1.385345
N1	C16	1.384989
C2	C6	1.426232
C2	C3	1.395236
C2	H65	1.093755
C3	C20	1.520371
C3	N4	1.386737
N4	C8	1.387129
N4	H66	1.037544
N5	C52	1.386401
N5	C17	1.385577
N5	H74	1.037672
C6	C8	1.395114
C6	H67	1.093676
N7	C29	1.386699
N7	H71	1.036580
N7	C11	1.386751
C8	C9	1.520678
C9	C33	1.544802
C9	C16	1.521923
C9	C31	1.550050
C10	H77	1.096221
C10	C47	1.406686
C10	C18	1.408038
C11	C46	1.395242
C11	C19	1.519595
C12	H93	1.095115
C12	C42	1.405097
C12	C35	1.407739
C13	H94	1.093322
C13	C43	1.407989
C13	C23	1.407635
C14	C40	1.408150
C14	C15	1.409618
C14	C19	1.548213
C15	H78	1.098923
C15	C44	1.404518
C16	C24	1.395935
C17	C19	1.519761
C17	C37	1.395214
C18	C26	1.547696
C18	C45	1.408054
C19	C28	1.549967
C20	C36	1.546408
C20	C48	1.549985
C20	C29	1.520922
C21	C36	1.405721
C21	C35	1.407000
C21	H79	1.098933
C22	C26	1.520584
C22	C32	1.395613
C23	O61	1.386504
C23	C30	1.408226
C24	C32	1.427373
C24	H69	1.093843
C25	H95	1.099402
C25	C49	1.403110
C25	C47	1.409753
C26	C52	1.519961
C26	C27	1.549334
C27	H54	1.105790
C27	H53	1.106471
C27	H80	1.105941
C28	H60	1.106624
C28	H81	1.105585
C28	H59	1.105798
C29	C39	1.394589
C30	C33	1.403250
C30	H62	1.097222
C31	H82	1.106472
C31	H57	1.105705
C31	H58	1.105680
C32	H70	1.094061
C33	C34	1.411317
C34	C43	1.399669
C34	H63	1.100199
C35	O83	1.389831
C36	C38	1.411814
C37	H75	1.093958
C37	C41	1.428417
C38	H84	1.099485
C38	C42	1.401240
C39	C46	1.426704
C39	H72	1.093846
C40	H85	1.099133
C40	C51	1.406095
C41	C52	1.395041
C41	H76	1.093835
C42	H86	1.100873
C43	H64	1.100630
C44	O87	1.382446
C44	C50	1.408856
C45	C49	1.405142
C45	H88	1.099795
C46	H73	1.093826
C47	O89	1.377777
C48	H90	1.106565
C48	H55	1.105618
C48	H56	1.105872
C49	H91	1.100566
C50	C51	1.401981
C50	H96	1.099328
C51	H92	1.100754
O61	C101	1.371838
O83	C103	1.381164
O87	C97	1.402698
O89	C97	1.424704
C97	H99	1.108333
C97	H98	1.107365
C100	N126	1.400577
C100	C102	1.397136
C100	C105	1.420504
C101	C103	1.436140
C101	C102	1.406922
C102	H106	1.090304
C103	C104	1.404412
C104	C105	1.405579
C104	H107	1.095653
C105	N127	1.396920
C108	C113	1.546954
C108	H115	1.111855
C108	H114	1.107409
C108	C109	1.558117
C109	C110	1.543206
C109	C116	1.534568
C109	C117	1.502181
C110	C111	1.543126
C110	H118	1.110721
C110	H119	1.111084
C111	C112	1.554695
C111	C120	1.534659
C111	C121	1.537525
C112	H123	1.111185
C112	H122	1.107325
C112	C113	1.541171
C113	C124	1.550176
C113	C125	1.547186
C116	H135	1.108284
C116	H134	1.107858
C116	H136	1.106640
C117	N126	1.415952
C117	N127	1.311760
C120	H137	1.108244
C120	H138	1.105744
C120	H139	1.108246
C121	N126	1.416068
C121	O161	1.218809
C124	H131	1.108298
C124	H133	1.109017
C124	H132	1.107358
C125	O128	1.328827
C125	O129	1.229354
O128	H130	1.055446
N140	C141	1.502966
N140	C146	1.502027
N140	O148	1.386896
N140	C145	1.505468
C141	C142	1.547108
C141	H149	1.102058
C141	H150	1.100372
C142	H152	1.105824
C142	H151	1.106258
C142	N143	1.475714
N143	C147	1.476683
N143	C144	1.479105
C144	H154	1.104392
C144	H153	1.104792
C144	C145	1.549021
C145	H156	1.101477
C145	H155	1.100300
C146	H158	1.101741
C146	C147	1.546518
C146	H157	1.102963
C147	H159	1.102407
C147	H160	1.106231

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	18395.675831	-18394.870773	0.805058
y	-1297.784603	1299.290705	1.506102
z	-5090.669887	5093.770839	3.100951
μ [Debye]			8.9981

Quadrupole moment

	NUC	ELEC	TOTAL
xx	561729.049010	-562067.244775	-338.195765
yy	27236.321884	-27626.782525	-390.460642
zz	58555.330574	-58991.779194	-436.448620
xy	-25508.588837	25550.698971	42.110134
xz	-144141.181599	144228.663333	87.481734
yz	14595.007339	-14612.232425	-17.225087


1/3 trace	-388.368342
Anisotropy	190.837968

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	-3862.849983754	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