/Propyl_Optimizations 08_V_IV_5_OCH3_10_HOCH3

Title:	/Propyl_Optimizations 08_V_IV_5_OCH3_10_HOCH3_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330424
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C36H86O17V5
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

144
/Propyl_Optimizations 08_V_IV_5_OCH3_10_HOCH3_2
V	-3.059214	-0.662435	0.088384
V	-1.912451	2.157559	-0.564548
V	2.327924	-1.985242	0.061989
V	1.188046	2.499808	-0.452385
V	-0.727446	-2.685188	0.224825
O	-4.579890	-0.943418	0.347892
O	-2.813854	3.370794	-0.989765
O	3.152339	-3.279931	0.379055
O	1.811564	3.904309	-0.779223
O	-0.880459	-4.223581	0.472427
O	-2.020587	-1.732313	1.404277
O	-2.425866	1.006857	0.932188
O	2.575308	1.416203	-1.568403
O	-2.876891	0.618875	-1.410298
O	-0.476236	3.015696	0.505378
O	0.757671	-2.400510	-1.064238
O	-0.271119	1.793264	-1.585147
O	0.755341	-1.895994	1.258493
O	1.889856	1.615386	1.082792
O	-2.144512	-2.035175	-0.996938
C	-2.539383	-2.438397	-2.294482
C	-3.970999	-2.932683	-2.323076
H	-1.882491	-3.248138	-2.620743
H	-2.402347	-1.599147	-2.985488
C	-4.175118	-4.172295	-1.471453
H	-4.639999	-2.135525	-1.982610
H	-4.227132	-3.135825	-3.369070
H	-5.214308	-4.505036	-1.500444
H	-3.543455	-4.995849	-1.815698
H	-3.915520	-3.971106	-0.432013
C	-0.234578	1.193933	-2.871770
C	-0.593493	2.193482	-3.951937
H	-0.939886	0.358321	-2.869236
H	0.769859	0.792389	-3.031124
C	0.424303	3.309056	-4.109414
H	-0.708948	1.645183	-4.893469
H	-1.573711	2.621146	-3.714905
H	0.109339	4.024854	-4.871169
H	0.558672	3.857157	-3.174499
H	1.398053	2.911152	-4.407829
C	-3.794414	0.789996	-2.477853
C	-5.131415	1.343325	-2.032537
H	-3.944698	-0.175987	-2.972746
H	-3.341082	1.461261	-3.215698
C	-6.083987	1.490546	-3.206852
H	-5.552921	0.672383	-1.278847
H	-4.963877	2.310122	-1.551768
H	-5.683787	2.173855	-3.961387
H	-6.268687	0.528410	-3.693955
H	-7.048364	1.885871	-2.882855
C	3.511776	2.046067	-2.444126
C	4.905925	2.096777	-1.856390
H	3.140191	3.053967	-2.629946
H	3.513452	1.502399	-3.395812
C	4.987979	2.916836	-0.580839
H	5.251351	1.073556	-1.675995
H	5.569985	2.513578	-2.621879
H	5.998676	2.900276	-0.167219
H	4.707115	3.956122	-0.764081
H	4.302500	2.529581	0.174567
C	0.732996	-2.635342	-2.457064
C	0.634133	-4.112522	-2.785645
H	1.635279	-2.203099	-2.893694
H	-0.110887	-2.087597	-2.884021
C	1.854435	-4.914571	-2.368221
H	-0.250468	-4.523768	-2.286809
H	0.462544	-4.206114	-3.864371
H	1.722003	-5.973743	-2.597853
H	2.752491	-4.571813	-2.890206
H	2.037315	-4.822684	-1.297004
C	-2.571512	-2.263058	2.599337
C	-3.547754	-3.394950	2.365449
H	-3.069659	-1.450429	3.141329
H	-1.750845	-2.617241	3.232965
C	-4.084166	-3.934533	3.680474
H	-4.366604	-3.028106	1.740858
H	-3.034801	-4.184753	1.809797
H	-4.609673	-3.158871	4.245046
H	-4.786812	-4.752351	3.511365
H	-3.277441	-4.317486	4.312305
C	-2.287494	1.206904	2.326099
C	-3.642317	1.396959	2.976048
H	-1.656083	2.083670	2.487051
H	-1.762567	0.344993	2.746787
C	-4.375399	2.623727	2.461626
H	-4.247991	0.503213	2.789834
H	-3.493452	1.461364	4.059509
H	-5.360952	2.717174	2.921419
H	-3.817608	3.539191	2.679513
H	-4.514925	2.569435	1.380189
C	-0.688914	4.207694	1.242112
C	-0.738946	5.455375	0.386113
H	0.107005	4.303940	1.989892
H	-1.634138	4.107948	1.790853
C	-0.990418	6.686654	1.240405
H	0.205196	5.549008	-0.154518
H	-1.531498	5.335795	-0.356207
H	-0.201715	6.823619	1.986447
H	-1.023909	7.589319	0.627695
H	-1.942951	6.614699	1.773698
C	1.669529	2.006458	2.418391
C	2.520019	3.199890	2.805498
H	1.911033	1.156256	3.070645
H	0.608206	2.227574	2.572861
C	2.229707	3.671147	4.219180
H	3.576198	2.930348	2.700888
H	2.341710	4.005312	2.084770
H	2.854377	4.523787	4.491368
H	1.185073	3.978287	4.325744
H	2.414572	2.877561	4.948832
C	0.803612	-1.796237	2.666832
C	0.997528	-3.146569	3.321747
H	-0.121182	-1.321215	3.008534
H	1.626591	-1.129378	2.935308
C	1.002256	-3.039640	4.836271
H	0.206876	-3.824677	2.983765
H	1.937115	-3.574594	2.957884
H	1.801180	-2.379515	5.186450
H	0.055667	-2.636511	5.209023
H	1.152351	-4.015342	5.301588
O	3.189195	-1.011321	-1.373448
O	3.110708	-0.514600	1.247114
C	4.506966	-0.232412	1.332125
C	5.233561	-1.320052	2.085625
H	4.612963	0.727489	1.849207
H	4.908454	-0.121111	0.322410
C	4.753952	-1.481844	3.517113
H	5.117074	-2.262772	1.543945
H	6.299964	-1.071544	2.065076
H	5.331908	-2.243707	4.043499
H	4.844511	-0.545077	4.075480
H	3.706615	-1.786894	3.541982
C	4.041609	-1.544891	-2.353268
C	5.395199	-1.969885	-1.815035
H	4.182057	-0.795751	-3.146307
H	3.581285	-2.418120	-2.836021
C	6.251759	-2.609731	-2.893836
H	5.910458	-1.100240	-1.394591
H	5.229772	-2.671975	-0.992790
H	7.225601	-2.909338	-2.502168
H	5.769894	-3.503625	-3.299563
H	6.426818	-1.921231	-3.725869
H	2.827446	0.420662	-1.467035
H	2.596663	0.388509	1.126651

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	6

Bond distances

Atom1	Atom2	Distance
V1	O11	1.988708
V1	O14	1.980163
V1	O12	1.974758
V1	O20	1.974593
V1	O6	1.568040
V2	O14	2.003244
V2	O15	1.985914
V2	O17	1.966800
V2	O12	1.956510
V2	O7	1.570120
V3	O122	2.044520
V3	O18	1.978030
V3	O16	1.976494
V3	O121	1.936696
V3	O8	1.567294
V4	O13	2.084272
V4	O15	1.988287
V4	O17	1.977756
V4	O19	1.905651
V4	O9	1.571057
V5	O11	1.992810
V5	O16	1.987032
V5	O20	1.980731
V5	O18	1.972297
V5	O10	1.565687
O11	C71	1.418935
O12	C81	1.414975
O13	C51	1.428493
O13	H143	1.031965
O14	C41	1.418028
O15	C91	1.417346
O16	C61	1.412699
O17	C31	1.419835
O18	C111	1.412692
O19	C101	1.409009
O20	C21	1.414967
C21	C22	1.514814
C21	H24	1.095723
C21	H23	1.092535
C22	C25	1.517750
C22	H27	1.095890
C22	H26	1.094961
C25	H29	1.093501
C25	H28	1.091546
C25	H30	1.090094
C31	C32	1.514820
C31	H33	1.093487
C31	H34	1.093400
C32	C35	1.518293
C32	H36	1.095648
C32	H37	1.095404
C35	H40	1.093421
C35	H39	1.092032
C35	H38	1.091714
C41	C42	1.513953
C41	H43	1.095731
C41	H44	1.095684
C42	C45	1.519238
C42	H46	1.093562
C42	H47	1.092659
C45	H49	1.094115
C45	H48	1.093799
C45	H50	1.091457
C51	C52	1.513822
C51	H54	1.096031
C51	H53	1.090169
C52	C55	1.518638
C52	H57	1.095753
C52	H56	1.094916
C55	H58	1.092183
C55	H59	1.092052
C55	H60	1.091094
C61	C62	1.516510
C61	H64	1.092912
C61	H63	1.091602
C62	C65	1.518769
C62	H67	1.096290
C62	H66	1.095664
C65	H69	1.093827
C65	H68	1.091840
C65	H70	1.090593
C71	C72	1.512922
C71	H73	1.096481
C71	H74	1.095639
C72	C75	1.519268
C72	H77	1.093462
C72	H76	1.093254
C75	H80	1.093924
C75	H78	1.093870
C75	H79	1.091392
C81	C82	1.514629
C81	H84	1.093351
C81	H83	1.092384
C82	C85	1.518881
C82	H86	1.095581
C82	H87	1.095535
C85	H89	1.093928
C85	H90	1.091751
C85	H88	1.091539
C91	C92	1.513917
C91	H94	1.097503
C91	H93	1.096324
C92	C95	1.519573
C92	H97	1.092464
C92	H96	1.091995
C95	H98	1.094252
C95	H100	1.094028
C95	H99	1.091485
C101	C102	1.515739
C101	H103	1.098455
C101	H104	1.095062
C102	C105	1.518177
C102	H107	1.095421
C102	H106	1.095039
C105	H109	1.094052
C105	H110	1.093776
C105	H108	1.091464
C111	C112	1.513246
C111	H113	1.094372
C111	H114	1.092738
C112	C115	1.518301
C112	H116	1.095077
C112	H117	1.094726
C115	H119	1.094298
C115	H118	1.093924
C115	H120	1.091349
O121	C133	1.404049
O122	C123	1.427023
O122	H144	1.046116
C123	C124	1.509524
C123	H125	1.095453
C123	H126	1.092294
C124	C127	1.518341
C124	H129	1.095169
C124	H128	1.093484
C127	H131	1.094307
C127	H130	1.091582
C127	H132	1.091141
C133	C134	1.517406
C133	H135	1.099931
C133	H136	1.098852
C134	C137	1.518851
C134	H138	1.094782
C134	H139	1.093793
C137	H142	1.094055
C137	H141	1.093551
C137	H140	1.091576

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	7.400169	-6.394512	1.005657
y	-47.007732	47.452959	0.445227
z	-19.020560	18.808259	-0.212300
μ [Debye]			2.8470

Quadrupole moment

	NUC	ELEC	TOTAL
xx	17802.506268	-18108.646691	-306.140423
yy	14509.335733	-14837.063963	-327.728230
zz	8928.289366	-9216.503199	-288.213833
xy	-298.650708	304.628797	5.978089
xz	25.705592	-26.405017	-0.699425
yz	-294.377424	301.517911	7.140487


1/3 trace	-307.360829
Anisotropy	37.895009

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	279
Occupied orbitals beta	274
Secondary orbitals alpha	2105
Secondary orbitals beta	2110
Number of basis functions	2384

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-7420.405760571	Eh
D3 Dispersion correction	-0.185322223
Multiplicity (from alpha-beta)	6
<S^2>	8.814	(expected value: 8.750)

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