/Propyl_Optimizations 11_V_IV_6_OCH3

Title:	/Propyl_Optimizations 11_V_IV_6_OCH3_12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330421
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C36H84O18V6
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

144
/Propyl_Optimizations 11_V_IV_6_OCH3_12
V	3.073602	0.569906	0.027379
V	-3.075780	-0.549758	0.001828
V	1.043645	2.947088	0.045525
V	-1.047053	-2.937888	-0.034947
V	-2.035244	2.400158	0.060655
V	2.028651	-2.372660	-0.005148
O	4.616107	0.849036	0.049858
O	1.595637	4.414546	0.032881
O	-1.584426	-4.409810	-0.072499
O	-3.028929	3.611620	0.117663
O	3.040094	-3.570939	0.004922
O	2.885678	-1.006434	-1.177374
O	-2.868766	1.005773	1.224777
O	1.954007	1.681790	-1.150930
O	-1.982420	-1.697462	1.173308
O	2.308880	1.971035	1.227561
O	-2.295325	-1.925413	-1.213611
O	-0.568721	3.017726	-1.132324
O	0.544986	-2.996630	1.166449
O	-0.471792	2.543368	1.240127
O	0.484311	-2.538779	-1.209647
O	-2.476380	0.918095	-1.161511
O	2.435942	-0.870554	1.200244
O	-4.618198	-0.829543	-0.022860
C	0.431969	-2.378386	-2.615722
C	0.381018	-3.721502	-3.316127
H	1.307036	-1.803903	-2.929015
H	-0.451508	-1.781771	-2.856807
C	1.639650	-4.552219	-3.135745
H	-0.480697	-4.277272	-2.929944
H	0.188822	-3.541216	-4.379736
H	2.507861	-4.060314	-3.582914
H	1.858703	-4.714627	-2.079065
H	1.534215	-5.529962	-3.609746
C	-2.388846	0.858806	-2.573162
C	-3.756411	1.007142	-3.209723
H	-1.934251	-0.096845	-2.846760
H	-1.713063	1.647708	-2.911383
C	-4.392871	2.365627	-2.972210
H	-3.653160	0.813237	-4.283196
H	-4.408895	0.223819	-2.808248
H	-5.395708	2.408190	-3.401360
H	-4.476360	2.582309	-1.905786
H	-3.803933	3.166061	-3.428753
C	1.784781	1.616445	-2.556262
C	2.566727	2.715078	-3.248014
H	0.716576	1.703268	-2.772804
H	2.109245	0.628988	-2.894396
C	4.071337	2.586305	-3.086153
H	2.292414	2.710112	-4.308806
H	2.237892	3.677894	-2.841488
H	4.444875	1.672861	-3.557188
H	4.588486	3.429880	-3.547272
H	4.355099	2.556929	-2.032477
C	-0.780954	3.974476	-2.160220
C	-0.945929	5.392722	-1.657234
H	-1.680971	3.687075	-2.715847
H	0.059285	3.922610	-2.862317
C	-1.216381	6.346014	-2.809448
H	-1.772649	5.413034	-0.943048
H	-0.041957	5.687238	-1.120348
H	-0.396439	6.340713	-3.533772
H	-2.133133	6.078028	-3.342928
H	-1.331801	7.370461	-2.451186
C	-3.001670	-2.520337	-2.293641
C	-4.113723	-3.451360	-1.859942
H	-2.285296	-3.070079	-2.914008
H	-3.416319	-1.721678	-2.918636
C	-4.818498	-4.049876	-3.066024
H	-3.687955	-4.239580	-1.235085
H	-4.820560	-2.891359	-1.243475
H	-5.621619	-4.721114	-2.756876
H	-5.262147	-3.273222	-3.696068
H	-4.127245	-4.626984	-3.687322
C	3.822514	-1.315454	-2.198595
C	5.155213	-1.818445	-1.686388
H	3.981391	-0.414357	-2.802342
H	3.378265	-2.070960	-2.857413
C	6.098156	-2.115881	-2.840484
H	5.585612	-1.062361	-1.026063
H	4.985998	-2.717697	-1.090242
H	6.290877	-1.221288	-3.440020
H	7.059941	-2.480891	-2.475966
H	5.686696	-2.880460	-3.506210
C	2.302364	-0.776130	2.607558
C	3.650853	-0.896076	3.288884
H	1.623928	-1.564363	2.942755
H	1.831487	0.182704	2.839692
C	4.303324	-2.255956	3.110162
H	4.309513	-0.119529	2.884412
H	3.514477	-0.671720	4.352700
H	5.295850	-2.276640	3.564189
H	3.709473	-3.045875	3.578418
H	4.413387	-2.505660	2.053420
C	-1.837755	-1.671110	2.581850
C	-2.619849	-2.796991	3.228371
H	-2.179751	-0.699332	2.946024
H	-0.772885	-1.750816	2.815582
C	-4.122632	-2.675708	3.044436
H	-2.275347	-3.744640	2.799512
H	-2.363343	-2.820789	4.293378
H	-4.511722	-1.779347	3.535438
H	-4.387875	-2.616800	1.987303
H	-4.640434	-3.536550	3.471652
C	-0.503387	2.370729	2.645536
C	-1.081698	3.594206	3.328089
H	0.514314	2.175146	2.991682
H	-1.100802	1.481843	2.864985
C	-0.234378	4.842719	3.154367
H	-2.082743	3.773905	2.920495
H	-1.210250	3.361074	4.390935
H	-0.717957	5.710399	3.607026
H	0.745426	4.727239	3.626107
H	-0.070597	5.065162	2.098301
C	-3.791678	1.264881	2.272918
C	-5.112460	1.835216	1.801945
H	-3.323289	1.951085	2.988069
H	-3.977860	0.325066	2.805196
C	-6.059837	2.042016	2.972024
H	-4.927834	2.780096	1.286762
H	-5.548459	1.145319	1.075281
H	-7.011332	2.458312	2.636591
H	-6.274399	1.099133	3.483580
H	-5.639877	2.732568	3.709468
C	3.005596	2.621974	2.280005
C	4.159616	3.483819	1.814389
H	3.367870	1.861224	2.981154
H	2.291168	3.247539	2.827399
C	4.821953	4.180238	2.991608
H	4.880261	2.857758	1.284284
H	3.777799	4.218627	1.101685
H	5.212726	3.458570	3.715176
H	5.657725	4.799171	2.660626
H	4.117854	4.831176	3.518270
C	0.758906	-3.944761	2.202119
C	0.926458	-5.366151	1.709377
H	-0.081807	-3.891280	2.903404
H	1.657614	-3.649526	2.755657
C	1.179557	-6.313672	2.870241
H	0.028702	-5.660804	1.161901
H	1.762260	-5.393184	1.006236
H	2.089200	-6.044037	3.414879
H	0.349644	-6.303229	3.583083
H	1.298398	-7.340191	2.519107

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	1.997098
V1	O12	1.992886
V1	O14	1.969312
V1	O23	1.963962
V1	O7	1.567718
V2	O17	1.994700
V2	O13	1.989506
V2	O15	1.971047
V2	O22	1.966528
V2	O24	1.567783
V3	O18	1.998009
V3	O16	1.987639
V3	O20	1.971449
V3	O14	1.965005
V3	O8	1.567892
V4	O19	1.995343
V4	O17	1.993122
V4	O21	1.970859
V4	O15	1.968108
V4	O9	1.567397
V5	O13	1.998562
V5	O18	1.988789
V5	O22	1.970990
V5	O20	1.963682
V5	O10	1.567897
V6	O12	1.993787
V6	O19	1.990789
V6	O23	1.968547
V6	O21	1.965554
V6	O11	1.568116
O12	C75	1.419875
O13	C115	1.420388
O14	C45	1.416992
O15	C95	1.416196
O16	C125	1.420131
O17	C65	1.421029
O18	C55	1.420205
O19	C135	1.420326
O20	C105	1.416325
O21	C25	1.416161
O22	C35	1.415604
O23	C85	1.416789
C25	C26	1.515626
C25	H28	1.092979
C25	H27	1.092670
C26	C29	1.518810
C26	H31	1.095768
C26	H30	1.095705
C29	H32	1.093491
C29	H34	1.091684
C29	H33	1.091298
C35	C36	1.515733
C35	H37	1.093061
C35	H38	1.092448
C36	C39	1.518873
C36	H40	1.095721
C36	H41	1.095680
C39	H44	1.093606
C39	H42	1.091633
C39	H43	1.091413
C45	C46	1.515570
C45	H47	1.093385
C45	H48	1.093015
C46	C49	1.518761
C46	H50	1.095696
C46	H51	1.095632
C49	H52	1.093519
C49	H53	1.091646
C49	H54	1.091612
C55	C56	1.513814
C55	H58	1.096189
C55	H57	1.096061
C56	C59	1.519706
C56	H60	1.092676
C56	H61	1.091857
C59	H62	1.094065
C59	H63	1.094007
C59	H64	1.091405
C65	C66	1.513791
C65	H68	1.095632
C65	H67	1.095565
C66	C69	1.519725
C66	H71	1.092360
C66	H70	1.092252
C69	H73	1.094061
C69	H74	1.094027
C69	H72	1.091392
C75	C76	1.513751
C75	H78	1.096444
C75	H77	1.096234
C76	C79	1.519719
C76	H80	1.092216
C76	H81	1.092098
C79	H84	1.094108
C79	H82	1.094021
C79	H83	1.091393
C85	C86	1.515590
C85	H88	1.093148
C85	H87	1.092678
C86	C89	1.518859
C86	H91	1.095737
C86	H90	1.095654
C89	H93	1.093570
C89	H92	1.091639
C89	H94	1.091408
C95	C96	1.515674
C95	H98	1.093130
C95	H97	1.092674
C96	C99	1.518848
C96	H100	1.095737
C96	H101	1.095720
C99	H102	1.093589
C99	H104	1.091642
C99	H103	1.091492
C105	C106	1.515657
C105	H108	1.093243
C105	H107	1.092605
C106	C109	1.518854
C106	H111	1.095682
C106	H110	1.095680
C109	H113	1.093567
C109	H112	1.091613
C109	H114	1.091595
C115	C116	1.513791
C115	H117	1.096223
C115	H118	1.096009
C116	C119	1.519662
C116	H121	1.092747
C116	H120	1.091925
C119	H124	1.094099
C119	H123	1.093963
C119	H122	1.091403
C125	C126	1.513716
C125	H127	1.096172
C125	H128	1.096075
C126	C129	1.519715
C126	H131	1.092553
C126	H130	1.091922
C129	H132	1.094103
C129	H134	1.094006
C129	H133	1.091394
C135	C136	1.513677
C135	H137	1.096111
C135	H138	1.096013
C136	C139	1.519692
C136	H141	1.092567
C136	H140	1.092024
C139	H143	1.094078
C139	H142	1.093977
C139	H144	1.091402

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	5.283129	-5.328042	-0.044914
y	12.979594	-12.972498	0.007096
z	18.398807	-18.397038	0.001769
μ [Debye]			0.1157

Quadrupole moment

	NUC	ELEC	TOTAL
xx	17941.946682	-18281.558605	-339.611923
yy	17775.876824	-18115.395790	-339.518966
zz	8743.871471	-9040.294891	-296.423420
xy	-241.763478	241.798960	0.035482
xz	-18.456358	18.668817	0.212459
yz	124.599459	-125.179876	-0.580417


1/3 trace	-325.184770
Anisotropy	43.155424

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	294
Occupied orbitals beta	288
Secondary orbitals alpha	2154
Secondary orbitals beta	2160
Number of basis functions	2448

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-8438.364298643	Eh
D3 Dispersion correction	-0.187248658
Multiplicity (from alpha-beta)	7
<S^2>	12.077	(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