/Propyl_Optimizations 14_V_IV_6_OCH3_12_HOCH3_2

Title:	/Propyl_Optimizations 14_V_IV_6_OCH3_12_HOCH3_2_Cl
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330417
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C42H100ClO20V6
Calculation type:	Geometry optimization TS
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

169
/Propyl_Optimizations 14_V_IV_6_OCH3_12_HOCH3_2_Cl
V	-0.988213	-3.136906	-0.112190
V	1.674027	2.740134	-0.235095
V	-3.324296	-1.068875	0.130993
V	3.343526	0.217603	0.014774
V	-3.091893	2.033712	0.536596
V	2.078639	-2.593712	-0.082152
O	-1.453418	-4.632296	-0.226127
O	-4.752965	-1.714160	-0.008053
O	4.901178	0.318718	0.215219
O	-4.453903	2.816747	0.669577
O	2.997978	-3.870508	-0.154733
O	0.592732	-3.205653	1.104837
O	-2.114562	3.177296	-0.746930
O	-2.083845	-2.153257	1.193354
O	2.834937	1.562666	-1.356935
O	-2.300153	-2.120835	-1.233153
O	2.700716	1.744771	1.138286
O	-3.515286	0.318790	1.550591
O	3.050415	-1.298710	-1.231220
O	-3.145429	0.611884	-0.842206
O	2.764239	-1.280603	1.197437
O	-1.792748	2.600687	1.849989
O	0.538076	-2.768285	-1.293227
O	2.457240	4.090847	-0.439134
C	2.436394	-1.090286	2.554164
C	3.675827	-1.253118	3.414740
H	1.663240	-1.807378	2.844390
H	1.996779	-0.096620	2.671017
C	4.245713	-2.661219	3.380817
H	4.433074	-0.550230	3.051521
H	3.430143	-0.958329	4.441931
H	4.401124	-2.984620	2.349046
H	5.204921	-2.715848	3.901514
H	3.568870	-3.375273	3.858917
C	-1.639466	2.143783	3.168913
C	-0.506048	1.146472	3.313109
H	-2.565424	1.682029	3.522476
H	-1.459168	3.010503	3.825502
C	-0.408695	0.591499	4.721601
H	-0.658868	0.347821	2.585060
H	0.433685	1.623486	3.021300
H	0.418188	-0.117451	4.810849
H	-0.244487	1.384866	5.458244
H	-1.326193	0.065485	5.004628
C	-1.927032	-2.202343	2.594414
C	-2.515761	-3.481544	3.158680
H	-2.410881	-1.323128	3.027144
H	-0.860237	-2.126922	2.823189
C	-4.019686	-3.587310	2.971333
H	-2.029846	-4.329409	2.663951
H	-2.253169	-3.539448	4.221716
H	-4.288814	-3.481752	1.918794
H	-4.393605	-4.552439	3.321333
H	-4.545447	-2.805155	3.526206
C	-4.504467	0.301292	2.558143
C	-5.933999	0.323729	2.052343
H	-4.356267	1.174742	3.205374
H	-4.356692	-0.587120	3.187202
C	-6.913151	0.366583	3.213744
H	-6.056857	1.201180	1.413431
H	-6.111006	-0.558399	1.435161
H	-7.946216	0.376623	2.858794
H	-6.798107	-0.505479	3.865971
H	-6.765742	1.260555	3.827781
C	3.297445	2.250861	2.300831
C	4.461572	3.178628	2.014882
H	3.648411	1.413321	2.914335
H	2.534010	2.770128	2.895644
C	5.081179	3.706535	3.297081
H	5.197240	2.622923	1.426621
H	4.109743	4.001281	1.386118
H	5.923034	4.370826	3.088892
H	4.352533	4.271512	3.887434
H	5.450870	2.890306	3.925395
C	0.870815	-4.150835	2.118429
C	0.902294	-5.587601	1.639372
H	0.131554	-4.044488	2.922022
H	1.846255	-3.906877	2.553149
C	1.282792	-6.524054	2.773985
H	-0.073714	-5.853290	1.228752
H	1.626188	-5.658957	0.823985
H	0.570616	-6.456908	3.602827
H	1.301102	-7.563629	2.439254
H	2.274834	-6.286105	3.170064
C	0.441330	-2.375442	-2.644535
C	0.272713	-3.593853	-3.532531
H	1.337774	-1.810303	-2.910461
H	-0.403074	-1.689422	-2.746712
C	1.472727	-4.525490	-3.505144
H	-0.615862	-4.139236	-3.195953
H	0.068466	-3.254052	-4.554937
H	1.271931	-5.447834	-4.055483
H	2.350591	-4.054674	-3.956382
H	1.730056	-4.791556	-2.477689
C	3.581690	2.030827	-2.450308
C	4.911529	2.644339	-2.060748
H	2.985115	2.780489	-2.984530
H	3.745102	1.202859	-3.153717
C	5.664257	3.151518	-3.278599
H	4.714683	3.460082	-1.360469
H	5.501105	1.897009	-1.524275
H	5.864726	2.342462	-3.988462
H	5.093256	3.920726	-3.807723
H	6.625384	3.588204	-2.997744
C	-3.108168	0.787334	-2.236702
C	-4.505741	0.865530	-2.813759
H	-2.547925	-0.038947	-2.684165
H	-2.562629	1.708168	-2.451655
C	-4.480391	0.945584	-4.330022
H	-5.074501	-0.009847	-2.481584
H	-5.007213	1.738995	-2.384728
H	-4.002183	0.061237	-4.762404
H	-5.488436	1.015443	-4.744608
H	-3.920452	1.821331	-4.671373
C	-2.329102	4.565414	-0.679955
C	-3.510830	5.008942	-1.524191
H	-1.417412	5.075836	-1.024044
H	-2.495314	4.873303	0.360579
C	-3.321832	4.737716	-3.006115
H	-4.402826	4.496242	-1.153094
H	-3.664553	6.081764	-1.354874
H	-3.199165	3.668389	-3.186988
H	-4.181046	5.075772	-3.591380
H	-2.431113	5.244097	-3.391967
C	-2.969817	-2.563064	-2.397670
C	-3.721240	-3.867616	-2.231412
H	-2.245463	-2.653277	-3.216463
H	-3.686278	-1.790900	-2.698791
C	-4.476195	-4.216341	-3.503202
H	-3.020333	-4.661850	-1.968191
H	-4.412089	-3.758462	-1.391725
H	-5.203954	-3.440189	-3.759436
H	-3.795502	-4.324768	-4.353842
H	-5.020080	-5.157306	-3.394721
C	3.896512	-1.654199	-2.297563
C	5.242363	-2.188022	-1.849585
H	4.039811	-0.777372	-2.941428
H	3.393481	-2.415474	-2.905944
C	6.105005	-2.570475	-3.040065
H	5.736374	-1.426707	-1.241185
H	5.067737	-3.053160	-1.205073
H	5.626503	-3.346302	-3.646094
H	6.290407	-1.710106	-3.691186
H	7.075557	-2.955213	-2.718811
O	0.173912	2.975930	-1.565121
O	0.365573	3.477847	1.143477
H	-0.819814	2.988815	-1.167824
H	-0.596851	3.077388	1.393417
C	0.681765	4.596741	1.946414
C	0.345702	5.917654	1.286746
H	1.753814	4.574251	2.163426
H	0.151945	4.501834	2.902746
C	0.857543	7.089388	2.106810
H	0.799531	5.917193	0.292307
H	-0.735775	5.990106	1.152684
H	0.425426	7.092485	3.112557
H	1.945523	7.047795	2.214014
H	0.606734	8.043243	1.637452
C	0.147203	2.704079	-2.951432
C	0.271718	1.233004	-3.291501
H	0.950931	3.279844	-3.425145
H	-0.798164	3.098381	-3.345368
C	0.083287	0.986098	-4.776525
H	1.238244	0.863297	-2.947651
H	-0.463710	0.681895	-2.706575
H	-0.910354	1.301443	-5.111735
H	0.821558	1.532033	-5.373008
H	0.189478	-0.075253	-5.014096
Cl	0.354170	0.299931	-0.011724

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	-1
Multiplicity	7

Bond distances

Atom1	Atom2	Distance
V1	O16	2.002534
V1	O12	1.996314
V1	O14	1.967846
V1	O23	1.964762
V1	O7	1.570219
V2	O146	2.038807
V2	O145	2.018641
V2	O15	1.998166
V2	O17	1.982679
V2	O24	1.574637
V3	O16	2.004093
V3	O18	1.994329
V3	O14	1.960412
V3	O20	1.950400
V3	O8	1.573792
V4	O17	2.001930
V4	O21	1.994714
V4	O15	1.987320
V4	O19	1.984344
V4	O9	1.573748
V5	O18	2.036763
V5	O20	1.981302
V5	O13	1.977473
V5	O22	1.932417
V5	O10	1.576674
V6	O12	1.997832
V6	O19	1.985381
V6	O23	1.967362
V6	O21	1.957460
V6	O11	1.575011
O12	C75	1.413531
O13	C115	1.406195
O14	C45	1.410663
O15	C95	1.404379
O16	C125	1.414255
O17	C65	1.401329
O18	C55	1.412072
O19	C135	1.406891
O20	C105	1.405984
O21	C25	1.408691
O22	C35	1.404215
O23	C85	1.410574
C25	C26	1.517663
C25	H27	1.093718
C25	H28	1.092835
C26	C29	1.519430
C26	H31	1.096532
C26	H30	1.095173
C29	H34	1.093879
C29	H33	1.092789
C29	H32	1.092379
C35	C36	1.516595
C35	H38	1.102188
C35	H37	1.093446
C36	C39	1.517011
C36	H41	1.093523
C36	H40	1.091445
C39	H43	1.095006
C39	H44	1.094805
C39	H42	1.092845
C45	C46	1.517021
C45	H48	1.093653
C45	H47	1.092880
C46	C49	1.519236
C46	H51	1.096519
C46	H50	1.095329
C49	H54	1.093652
C49	H53	1.092606
C49	H52	1.091517
C55	C56	1.516542
C55	H58	1.098557
C55	H57	1.097172
C56	C59	1.519680
C56	H60	1.092348
C56	H61	1.091052
C59	H63	1.095047
C59	H64	1.094512
C59	H62	1.092388
C65	C66	1.515819
C65	H68	1.098305
C65	H67	1.095919
C66	C69	1.518761
C66	H70	1.093648
C66	H71	1.093565
C69	H73	1.094824
C69	H74	1.094385
C69	H72	1.092403
C75	C76	1.514854
C75	H77	1.097077
C75	H78	1.095437
C76	C79	1.519562
C76	H81	1.092689
C76	H80	1.091692
C79	H82	1.094844
C79	H84	1.094370
C79	H83	1.092289
C85	C86	1.517068
C85	H88	1.092741
C85	H87	1.092571
C86	C89	1.519451
C86	H91	1.096583
C86	H90	1.095578
C89	H93	1.093585
C89	H92	1.092663
C89	H94	1.092095
C95	C96	1.515462
C95	H98	1.098645
C95	H97	1.096944
C96	C99	1.518878
C96	H100	1.092967
C96	H101	1.092660
C99	H102	1.094836
C99	H103	1.094392
C99	H104	1.092401
C105	C106	1.514042
C105	H107	1.094000
C105	H108	1.091674
C106	C109	1.518586
C106	H110	1.095497
C106	H111	1.094753
C109	H112	1.094398
C109	H114	1.094069
C109	H113	1.092207
C115	C116	1.518530
C115	H117	1.100048
C115	H118	1.097785
C116	C119	1.518349
C116	H121	1.096926
C116	H120	1.093723
C119	H124	1.094845
C119	H123	1.093190
C119	H122	1.091431
C125	C126	1.514640
C125	H127	1.096927
C125	H128	1.095549
C126	C129	1.519545
C126	H131	1.092823
C126	H130	1.091496
C129	H133	1.094846
C129	H132	1.094395
C129	H134	1.092243
C135	C136	1.515575
C135	H137	1.097234
C135	H138	1.096680
C136	C139	1.519099
C136	H141	1.092865
C136	H140	1.092611
C139	H143	1.094791
C139	H142	1.094598
C139	H144	1.092337
O145	C159	1.412967
O145	H147	1.070281
O146	C149	1.413014
O146	H148	1.071960
C149	C150	1.514237
C149	H152	1.097400
C149	H151	1.094024
C150	C153	1.519029
C150	H154	1.093101
C150	H155	1.092160
C153	H156	1.094652
C153	H157	1.094040
C153	H158	1.092264
C159	C160	1.514996
C159	H162	1.097442
C159	H161	1.096307
C160	C163	1.517157
C160	H164	1.090454
C160	H165	1.089364
C163	H166	1.095048
C163	H167	1.094935
C163	H168	1.092786

JOB |

Electrostatic moments

Charge


-1.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-43.518639	43.911425	0.392785
y	-1.217402	1.595832	0.378429
z	-6.104255	6.081600	-0.022655
μ [Debye]			1.3875

Quadrupole moment

	NUC	ELEC	TOTAL
xx	23332.891877	-23772.429071	-439.537194
yy	20857.382408	-21280.806167	-423.423759
zz	11627.650079	-12005.063042	-377.412962
xy	452.973749	-448.976653	3.997096
xz	-419.179972	421.767200	2.587228
yz	206.589178	-207.362049	-0.772871


1/3 trace	-413.457972
Anisotropy	56.460887

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	337
Occupied orbitals beta	331
Secondary orbitals alpha	2492
Secondary orbitals beta	2498
Number of basis functions	2829

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-9287.002774372	Eh
D3 Dispersion correction	-0.231151826
Multiplicity (from alpha-beta)	7
<S^2>	12.079	(expected value: 12.000)

IR spectrum

Selected frequency :

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

Spin alpha orbitals

Spin beta orbitals

Final results

IR spectrum