/Propyl_Optimizations 10_V_IV_6_OCH3_12_HOCH3

Title:	/Propyl_Optimizations 10_V_IV_6_OCH3_12_HOCH3_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330422
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C42H100O20V6
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

168
/Propyl_Optimizations 10_V_IV_6_OCH3_12_HOCH3_2
V	-3.425108	-0.562357	0.239119
V	3.049563	1.481817	0.442128
V	-1.524448	-3.069479	0.267824
V	0.491111	3.227413	-0.116164
V	1.548722	-3.083453	-0.252809
V	-2.529541	2.423244	-0.135831
O	-4.955838	-0.845248	0.408251
O	-2.207814	-4.436622	0.612980
O	0.913514	4.716495	-0.369722
O	2.258176	-4.472263	-0.477723
O	-3.623571	3.531018	-0.333635
O	-3.300365	0.870221	-1.141008
O	3.077285	-2.381917	0.944919
O	-2.512981	-1.862973	-0.929240
O	1.461216	2.299453	1.303632
O	-2.482927	-1.802232	1.490019
O	1.946012	2.235438	-1.043283
O	-0.187075	-3.483381	-1.147853
O	-1.167370	3.343222	0.982075
O	0.215599	-2.776586	1.157799
O	-0.943383	2.522427	-1.294436
O	1.943468	-1.581499	-1.358984
O	-2.805989	1.036558	1.222843
O	4.266715	2.413528	0.756081
C	-0.963686	2.182769	-2.670053
C	-1.568593	3.296950	-3.502559
H	-1.543877	1.262665	-2.780883
H	0.055884	1.962657	-2.994212
C	-0.727486	4.560792	-3.553894
H	-1.739189	2.909577	-4.513228
H	-2.553657	3.534082	-3.086253
H	0.218451	4.387660	-4.074633
H	-1.252253	5.356428	-4.086361
H	-0.497287	4.926558	-2.551373
C	0.993644	-0.903217	-2.158061
C	0.980785	-1.381364	-3.595884
H	1.240863	0.164426	-2.122921
H	-0.009098	-1.006540	-1.728269
C	2.330948	-1.258173	-4.278154
H	0.645227	-2.421335	-3.620709
H	0.226557	-0.797244	-4.136219
H	2.289093	-1.603219	-5.313140
H	2.676709	-0.220003	-4.286999
H	3.080761	-1.856066	-3.756051
C	-2.627740	-1.918201	-2.339396
C	-3.951423	-2.523256	-2.761738
H	-1.789357	-2.497449	-2.729412
H	-2.521383	-0.902209	-2.728613
C	-4.112433	-3.978168	-2.355745
H	-4.760141	-1.931044	-2.319500
H	-4.038657	-2.415945	-3.848897
H	-4.018756	-4.099531	-1.275427
H	-5.091920	-4.359381	-2.650635
H	-3.354754	-4.610038	-2.827165
C	-0.236310	-4.507885	-2.130007
C	-0.390271	-5.901401	-1.560132
H	0.688146	-4.456616	-2.716422
H	-1.065624	-4.302461	-2.817823
C	-0.384233	-6.941198	-2.668148
H	0.431046	-6.081324	-0.862714
H	-1.319435	-5.954798	-0.989078
H	-0.504666	-7.947145	-2.262038
H	-1.199850	-6.773952	-3.378525
H	0.554403	-6.920514	-3.229245
C	2.432323	2.690692	-2.291820
C	3.625621	3.613634	-2.180852
H	1.629519	3.232814	-2.799606
H	2.669962	1.820452	-2.916872
C	4.063658	4.105046	-3.549622
H	3.347144	4.451935	-1.536582
H	4.448794	3.099042	-1.679817
H	4.928765	4.765713	-3.471904
H	4.341573	3.271825	-4.202927
H	3.264997	4.662524	-4.046840
C	-4.226439	1.070586	-2.201594
C	-5.615905	1.462662	-1.745855
H	-4.286593	0.152186	-2.794246
H	-3.826192	1.847114	-2.862135
C	-6.537049	1.657739	-2.938875
H	-6.004793	0.684632	-1.085307
H	-5.548352	2.382903	-1.161824
H	-7.541751	1.936625	-2.616361
H	-6.171562	2.448300	-3.600787
H	-6.623413	0.741926	-3.531418
C	-2.633815	1.123216	2.625074
C	-3.972425	1.124450	3.335624
H	-2.077135	2.036340	2.847271
H	-2.014536	0.280635	2.946162
C	-4.831993	2.327117	2.987411
H	-4.509132	0.206753	3.072149
H	-3.785271	1.082959	4.414504
H	-4.360234	3.259783	3.308769
H	-4.997936	2.391111	1.910325
H	-5.808142	2.265233	3.471931
C	1.222044	2.323113	2.698305
C	2.232309	3.191065	3.423880
H	1.257031	1.291930	3.061789
H	0.206626	2.689282	2.863830
C	2.190615	4.651988	3.010791
H	2.051878	3.088211	4.500013
H	3.235008	2.796381	3.232231
H	1.235374	5.116404	3.269413
H	2.978692	5.219478	3.509437
H	2.333488	4.758716	1.934164
C	0.408471	-2.422207	2.518766
C	0.397090	-3.644352	3.414056
H	-0.385133	-1.724492	2.797923
H	1.358783	-1.890725	2.604055
C	1.585396	-4.564962	3.201022
H	0.365353	-3.299319	4.453636
H	-0.531375	-4.197755	3.236502
H	1.633283	-4.918504	2.168626
H	2.524074	-4.050730	3.422238
H	1.522966	-5.442570	3.847482
C	4.253705	-3.097942	1.299310
C	5.421259	-2.802799	0.382090
H	3.995806	-4.157660	1.264505
H	4.512752	-2.844334	2.333248
C	5.228706	-3.301274	-1.039222
H	5.593762	-1.723340	0.385138
H	6.311984	-3.263288	0.824347
H	6.087084	-3.042316	-1.663933
H	5.102280	-4.385521	-1.062677
H	4.333890	-2.869900	-1.491372
C	-2.974626	-2.278274	2.737026
C	-4.294525	-3.012874	2.645508
H	-3.070034	-1.433063	3.426938
H	-2.224208	-2.949533	3.165593
C	-4.711335	-3.537789	4.009428
H	-5.056233	-2.341556	2.243859
H	-4.184904	-3.836693	1.936349
H	-4.823015	-2.725036	4.733706
H	-5.667609	-4.060738	3.952437
H	-3.973866	-4.239740	4.409330
C	-1.529544	4.414200	1.840821
C	-1.745503	5.730699	1.126105
H	-0.747489	4.532242	2.599709
H	-2.449443	4.133087	2.367127
C	-2.169343	6.812585	2.105508
H	-0.821149	6.013772	0.618388
H	-2.510943	5.588026	0.359609
H	-3.107398	6.553503	2.605089
H	-1.412269	6.970047	2.879673
H	-2.319987	7.765556	1.595263
O	3.071899	-0.003326	1.675696
O	3.766541	0.073935	-0.894975
H	3.135359	-1.376498	1.180668
H	3.076678	-0.666163	-1.110536
C	4.771214	0.183224	-1.898739
C	6.094764	0.631420	-1.325363
H	4.450130	0.886942	-2.674108
H	4.875104	-0.796656	-2.371891
C	7.120391	0.837252	-2.427018
H	5.946966	1.555824	-0.762027
H	6.450560	-0.113282	-0.609061
H	6.794757	1.608782	-3.130622
H	8.080623	1.151154	-2.014669
H	7.287645	-0.081649	-2.996120
C	3.605075	-0.055528	2.975893
C	5.109450	0.134144	3.021673
H	3.348571	-1.033792	3.411634
H	3.134293	0.692080	3.624295
C	5.640530	0.060472	4.442630
H	5.585065	-0.629338	2.398348
H	5.351792	1.099360	2.568579
H	5.418456	-0.906967	4.903116
H	6.722925	0.198891	4.470115
H	5.192696	0.835075	5.071774

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	7

Bond distances

Atom1	Atom2	Distance
V1	O16	1.997435
V1	O12	1.993136
V1	O23	1.976752
V1	O14	1.971964
V1	O7	1.565812
V2	O146	2.069791
V2	O17	1.998053
V2	O15	1.983321
V2	O145	1.930761
V2	O24	1.564644
V3	O16	2.004584
V3	O18	1.990986
V3	O20	1.976260
V3	O14	1.966168
V3	O8	1.566908
V4	O19	1.992511
V4	O17	1.990050
V4	O21	1.985724
V4	O15	1.953979
V4	O9	1.568464
V5	O13	2.064754
V5	O18	1.993499
V5	O20	1.964994
V5	O22	1.906650
V5	O10	1.575660
V6	O12	2.004104
V6	O19	1.987859
V6	O21	1.966749
V6	O23	1.960948
V6	O11	1.569456
O12	C75	1.422181
O13	C115	1.422059
O13	H147	1.034320
O14	C45	1.415895
O15	C95	1.415230
O16	C125	1.422466
O17	C65	1.415131
O18	C55	1.420092
O19	C135	1.419721
O20	C105	1.419512
O21	C25	1.417076
O22	C35	1.414482
O23	C85	1.415417
C25	C26	1.516700
C25	H27	1.093387
C25	H28	1.092269
C26	C29	1.519010
C26	H30	1.095724
C26	H31	1.095396
C29	H32	1.093590
C29	H33	1.091760
C29	H34	1.091707
C35	C36	1.515297
C35	H37	1.096455
C35	H38	1.095850
C36	C39	1.517765
C36	H41	1.096365
C36	H40	1.093048
C39	H43	1.094269
C39	H44	1.091919
C39	H42	1.091789
C45	C46	1.515455
C45	H48	1.093180
C45	H47	1.091113
C46	C49	1.519053
C46	H51	1.095920
C46	H50	1.095588
C49	H54	1.093423
C49	H53	1.091640
C49	H52	1.091142
C55	C56	1.513389
C55	H58	1.096837
C55	H57	1.095961
C56	C59	1.519510
C56	H60	1.092394
C56	H61	1.091925
C59	H63	1.094457
C59	H64	1.093753
C59	H62	1.091494
C65	C66	1.512646
C65	H68	1.097488
C65	H67	1.093727
C66	C69	1.518846
C66	H70	1.093336
C66	H71	1.092453
C69	H73	1.094670
C69	H74	1.093557
C69	H72	1.091298
C75	C76	1.513948
C75	H78	1.095220
C75	H77	1.094676
C76	C79	1.519821
C76	H80	1.092194
C76	H81	1.092015
C79	H84	1.094203
C79	H83	1.093936
C79	H82	1.091430
C85	C86	1.515506
C85	H88	1.093868
C85	H87	1.092273
C86	C89	1.518723
C86	H91	1.095779
C86	H90	1.095281
C89	H92	1.093477
C89	H93	1.091672
C89	H94	1.091537
C95	C96	1.516718
C95	H97	1.093930
C95	H98	1.092040
C96	C99	1.518775
C96	H100	1.095991
C96	H101	1.094491
C99	H102	1.093185
C99	H103	1.091676
C99	H104	1.091298
C105	C106	1.515029
C105	H107	1.092952
C105	H108	1.092172
C106	C109	1.518215
C106	H110	1.095803
C106	H111	1.095366
C109	H113	1.092926
C109	H112	1.092303
C109	H114	1.091789
C115	C116	1.513798
C115	H118	1.095650
C115	H117	1.091204
C116	C119	1.518447
C116	H121	1.095916
C116	H120	1.093160
C119	H122	1.092765
C119	H123	1.091844
C119	H124	1.091430
C125	C126	1.513323
C125	H127	1.095200
C125	H128	1.094252
C126	C129	1.519719
C126	H131	1.092520
C126	H130	1.091874
C129	H132	1.094358
C129	H134	1.093854
C129	H133	1.091413
C135	C136	1.513482
C135	H138	1.096466
C135	H137	1.096109
C136	C139	1.519655
C136	H141	1.092597
C136	H140	1.091941
C139	H143	1.094206
C139	H142	1.093915
C139	H144	1.091421
O145	C159	1.406242
O146	C149	1.424379
O146	H148	1.034468
C149	C150	1.510438
C149	H151	1.095221
C149	H152	1.093084
C150	C153	1.519184
C150	H155	1.092822
C150	H154	1.092573
C153	H156	1.093779
C153	H158	1.093723
C153	H157	1.091151
C159	C160	1.516975
C159	H161	1.101210
C159	H162	1.095892
C160	C163	1.518747
C160	H164	1.094371
C160	H165	1.093465
C163	H166	1.094213
C163	H168	1.093795
C163	H167	1.091556

JOB |

Electrostatic moments

Charge


0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	41.670956	-40.594985	1.075971
y	10.594918	-10.629137	-0.034219
z	16.659212	-16.762466	-0.103254
μ [Debye]			2.7488

Quadrupole moment

	NUC	ELEC	TOTAL
xx	23924.322501	-24289.436887	-365.114385
yy	21344.038015	-21729.627490	-385.589475
zz	10618.944761	-10957.691618	-338.746857
xy	47.994647	-52.066676	-4.072029
xz	-130.665945	131.189564	0.523619
yz	138.313373	-138.771123	-0.457750


1/3 trace	-363.150239
Anisotropy	41.298290

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	328
Occupied orbitals beta	322
Secondary orbitals alpha	2464
Secondary orbitals beta	2470
Number of basis functions	2792

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-8826.798559258	Eh
D3 Dispersion correction	-0.223870856
Multiplicity (from alpha-beta)	7
<S^2>	12.078	(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