/Propyl_Optimizations 15_V_IV_6_OCH3_12

Title:	/Propyl_Optimizations 15_V_IV_6_OCH3_12_Cl
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330415
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C36H84ClO18V6
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

145
/Propyl_Optimizations 15_V_IV_6_OCH3_12_Cl
V	0.976747	2.919267	-0.003825
V	-0.943012	-2.955171	-0.009881
V	-2.035446	2.266413	0.004939
V	2.081498	-2.321388	-0.005165
V	-3.003748	-0.658439	0.006311
V	3.032288	0.617890	0.003546
O	1.467341	4.413939	-0.019672
O	-3.089121	3.435082	0.007963
O	3.135528	-3.488647	-0.007621
O	-4.542466	-0.984752	0.022524
O	4.572705	0.936839	0.018444
O	2.273081	1.998932	-1.219989
O	-2.230682	-2.051675	1.217707
O	-0.566544	2.740791	-1.226987
O	0.600033	-2.807247	1.214683
O	-0.602318	2.955731	1.218903
O	0.640629	-2.964104	-1.229102
O	-2.872695	0.918711	-1.212252
O	2.873192	-0.959577	1.220750
O	-2.660273	0.853391	1.234650
O	2.717116	-0.897838	-1.223384
O	-2.099574	-1.906919	-1.226674
O	2.120270	1.880689	1.224715
O	-1.426365	-4.452301	-0.029214
C	2.455363	-0.848128	-2.605293
C	3.572117	-1.531652	-3.371427
H	2.357333	0.196370	-2.913462
H	1.490460	-1.323723	-2.802204
C	4.910532	-0.831494	-3.204908
H	3.651981	-2.562608	-3.009296
H	3.289535	-1.584369	-4.429636
H	5.156385	-0.723490	-2.146717
H	5.716281	-1.387987	-3.690040
H	4.888391	0.171497	-3.641615
C	-1.871604	-1.730603	-2.605014
C	-2.622483	-2.785445	-3.395364
H	-0.796223	-1.782534	-2.796836
H	-2.192104	-0.725703	-2.893572
C	-4.129577	-2.677924	-3.233626
H	-2.337608	-2.700227	-4.450851
H	-2.288234	-3.770731	-3.052118
H	-4.403294	-2.697817	-2.176902
H	-4.505786	-1.740094	-3.653279
H	-4.645760	-3.498694	-3.737781
C	-0.467724	2.434943	-2.599195
C	-0.432522	3.714402	-3.413086
H	-1.320130	1.813045	-2.886880
H	0.430576	1.833201	-2.764314
C	-1.709823	4.527504	-3.284894
H	0.417260	4.313799	-3.068475
H	-0.238871	3.457229	-4.461293
H	-2.563143	3.992002	-3.711626
H	-1.935245	4.721642	-2.234363
H	-1.627254	5.487047	-3.801405
C	-3.836072	1.242689	-2.190557
C	-5.178732	1.675753	-1.635748
H	-3.981363	0.368419	-2.838547
H	-3.432960	2.045130	-2.821906
C	-6.147738	1.999669	-2.760519
H	-5.571955	0.873308	-1.008182
H	-5.026561	2.547907	-0.996720
H	-7.117992	2.312994	-2.368421
H	-5.769749	2.810234	-3.391800
H	-6.317235	1.130422	-3.404085
C	0.831798	-3.898024	-2.269043
C	1.138155	-5.302668	-1.788612
H	1.650918	-3.546522	-2.909055
H	-0.071033	-3.916092	-2.892445
C	1.333263	-6.248785	-2.961414
H	2.035572	-5.268984	-1.166720
H	0.314709	-5.639601	-1.155024
H	1.554428	-7.262446	-2.619458
H	0.436007	-6.299625	-3.586413
H	2.162472	-5.927320	-3.599621
C	3.018077	2.648074	-2.226828
C	4.059293	3.618936	-1.705861
H	2.321684	3.177179	-2.890003
H	3.519189	1.884576	-2.835791
C	4.835055	4.247532	-2.851237
H	3.557468	4.386418	-1.113091
H	4.732421	3.077015	-1.037626
H	4.172879	4.797173	-3.527895
H	5.585327	4.950349	-2.481921
H	5.356777	3.488763	-3.443211
C	1.923558	1.670251	2.603101
C	3.059168	2.294738	3.391472
H	1.853911	0.595313	2.791927
H	0.962484	2.101887	2.896020
C	3.121581	3.804840	3.234216
H	2.946073	2.018031	4.446501
H	3.999274	1.852671	3.043434
H	2.233415	4.282913	3.658123
H	3.996934	4.223687	3.736817
H	3.168889	4.077694	2.178167
C	0.577849	-2.543128	2.597019
C	1.132055	-3.729522	3.362980
H	-0.449685	-2.330149	2.903980
H	1.156997	-1.637081	2.795679
C	0.286892	-4.981328	3.195743
H	2.147982	-3.923838	3.001674
H	1.215143	-3.454872	4.421327
H	0.749850	-5.844456	3.680417
H	-0.707374	-4.847637	3.632597
H	0.151931	-5.213073	2.137452
C	-2.361498	0.720570	2.605529
C	-3.633256	0.828530	3.425269
H	-1.646691	1.497955	2.890333
H	-1.863657	-0.239515	2.768645
C	-4.299628	2.188490	3.300568
H	-4.325311	0.050978	3.083797
H	-3.394386	0.607252	4.472367
H	-4.471931	2.434783	2.250946
H	-5.260115	2.213021	3.821331
H	-3.670663	2.976662	3.725088
C	-2.960337	-2.719002	2.223828
C	-4.035414	-3.651475	1.701533
H	-3.414703	-1.967100	2.881811
H	-2.258080	-3.296664	2.838666
C	-4.755321	-4.343652	2.846727
H	-4.738155	-3.072781	1.098522
H	-3.565712	-4.385393	1.042749
H	-5.235234	-3.619181	3.512486
H	-5.532602	-5.015934	2.476432
H	-4.063636	-4.939869	3.450454
C	-0.816398	3.949280	2.197216
C	-1.111704	5.328647	1.641753
H	0.073695	4.004279	2.837639
H	-1.651049	3.632927	2.836163
C	-1.319690	6.329768	2.765759
H	-0.278793	5.633235	1.004702
H	-2.001635	5.267450	1.012099
H	-1.533897	7.326341	2.372934
H	-2.158298	6.040905	3.407389
H	-0.430277	6.409072	3.399075
C	3.779308	-1.255530	2.260755
C	5.147124	-1.698693	1.781069
H	3.344125	-2.041452	2.890908
H	3.886790	-0.365962	2.894077
C	6.062175	-2.005174	2.954729
H	5.023861	-2.580057	1.147725
H	5.570402	-0.906813	1.159085
H	7.049520	-2.324854	2.613746
H	6.201593	-1.126163	3.592061
H	5.653969	-2.805275	3.580462
Cl	0.016578	-0.020998	-0.001054

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	O12	2.001638
V1	O16	1.997458
V1	O14	1.977302
V1	O23	1.973727
V1	O7	1.573206
V2	O17	1.998625
V2	O13	1.995337
V2	O22	1.979155
V2	O15	1.975456
V2	O24	1.573341
V3	O16	2.000682
V3	O18	1.999710
V3	O14	1.974930
V3	O20	1.974647
V3	O8	1.573539
V4	O17	1.996799
V4	O19	1.996040
V4	O15	1.979603
V4	O21	1.978525
V4	O9	1.572730
V5	O13	2.001554
V5	O18	1.997367
V5	O20	1.977984
V5	O22	1.973952
V5	O10	1.573022
V6	O19	1.998825
V6	O12	1.995171
V6	O23	1.979316
V6	O21	1.975379
V6	O11	1.573161
O12	C75	1.410719
O13	C115	1.410674
O14	C45	1.409348
O15	C95	1.407518
O16	C125	1.410697
O17	C65	1.410755
O18	C55	1.410722
O19	C135	1.410760
O20	C105	1.409332
O21	C25	1.407358
O22	C35	1.408147
O23	C85	1.408166
C25	C26	1.517006
C25	H28	1.093619
C25	H27	1.093414
C26	C29	1.519640
C26	H31	1.096558
C26	H30	1.095623
C29	H34	1.094163
C29	H33	1.092826
C29	H32	1.091730
C35	C36	1.516959
C35	H37	1.093589
C35	H38	1.093531
C36	C39	1.519556
C36	H40	1.096571
C36	H41	1.095596
C39	H43	1.094151
C39	H44	1.092831
C39	H42	1.091780
C45	C46	1.516797
C45	H48	1.093756
C45	H47	1.093671
C46	C49	1.519561
C46	H51	1.096529
C46	H50	1.095520
C49	H52	1.094084
C49	H54	1.092852
C49	H53	1.091842
C55	C56	1.515947
C55	H57	1.097884
C55	H58	1.097730
C56	C59	1.519541
C56	H60	1.091962
C56	H61	1.091863
C59	H64	1.094759
C59	H63	1.094717
C59	H62	1.092386
C65	C66	1.515814
C65	H67	1.097327
C65	H68	1.097297
C66	C69	1.519431
C66	H70	1.092356
C66	H71	1.092255
C69	H73	1.094659
C69	H74	1.094639
C69	H72	1.092409
C75	C76	1.515952
C75	H78	1.097670
C75	H77	1.097595
C76	C79	1.519482
C76	H81	1.092391
C76	H80	1.091893
C79	H82	1.094737
C79	H84	1.094695
C79	H83	1.092362
C85	C86	1.516944
C85	H87	1.093616
C85	H88	1.093514
C86	C89	1.519550
C86	H90	1.096560
C86	H91	1.095606
C89	H92	1.094117
C89	H93	1.092833
C89	H94	1.091754
C95	C96	1.517026
C95	H98	1.093526
C95	H97	1.093348
C96	C99	1.519634
C96	H101	1.096556
C96	H100	1.095631
C99	H103	1.094203
C99	H102	1.092809
C99	H104	1.091742
C105	C106	1.516904
C105	H107	1.093796
C105	H108	1.093716
C106	C109	1.519570
C106	H111	1.096557
C106	H110	1.095504
C109	H114	1.094088
C109	H113	1.092854
C109	H112	1.091813
C115	C116	1.515945
C115	H118	1.097673
C115	H117	1.097609
C116	C119	1.519489
C116	H121	1.092360
C116	H120	1.091949
C119	H122	1.094719
C119	H124	1.094709
C119	H123	1.092358
C125	C126	1.516046
C125	H127	1.097921
C125	H128	1.097714
C126	C129	1.519503
C126	H130	1.091947
C126	H131	1.091873
C129	H134	1.094730
C129	H133	1.094712
C129	H132	1.092407
C135	C136	1.515722
C135	H137	1.097339
C135	H138	1.097260
C136	C139	1.519449
C136	H140	1.092300
C136	H141	1.092292
C139	H144	1.094686
C139	H143	1.094664
C139	H142	1.092390

JOB |

Electrostatic moments

Charge


-1.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-0.064734	0.103290	0.038556
y	-1.834906	1.797238	-0.037667
z	-0.629441	0.631171	0.001731
μ [Debye]			0.1371

Quadrupole moment

	NUC	ELEC	TOTAL
xx	17984.398313	-18374.965296	-390.566984
yy	18002.002133	-18392.591255	-390.589122
zz	8996.676210	-9329.987105	-333.310895
xy	23.026528	-22.974664	0.051864
xz	-1.718704	1.763443	0.044740
yz	15.733474	-15.839633	-0.106159


1/3 trace	-371.489000
Anisotropy	57.267579

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	303
Occupied orbitals beta	297
Secondary orbitals alpha	2182
Secondary orbitals beta	2188
Number of basis functions	2485

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-8898.571236363	Eh
D3 Dispersion correction	-0.194366338
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