/Ethyl_Optimizations 15_V_IV_6_OCH3_12

Title:	/Ethyl_Optimizations 15_V_IV_6_OCH3_12_Cl
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330431
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C24H60ClO18V6
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

109
/Ethyl_Optimizations 15_V_IV_6_OCH3_12_Cl
Cl	-0.001911	-0.071478	0.000013
V	-2.681718	-1.487182	-0.136247
V	2.691856	1.530609	0.180127
V	-0.042390	-3.067102	-0.001345
V	0.043124	3.129293	0.001126
V	2.640184	-1.561331	0.135157
V	-2.648865	1.605102	-0.179646
O	-4.059585	-2.243238	-0.170506
O	-0.064152	-4.638753	-0.001883
O	0.065119	4.701955	0.001895
O	3.997268	-2.354188	0.169357
O	-3.993799	2.413345	-0.285967
O	-2.928148	0.049105	-1.401531
O	2.928080	-0.032987	1.401225
O	-1.452199	-2.520350	-1.280779
O	1.353914	2.450337	1.308945
O	-1.588833	-2.547319	1.168240
O	1.618134	2.615845	-1.113125
O	1.518327	-2.589641	-1.170223
O	-1.545789	2.659223	1.114858
O	1.381791	-2.560223	1.278632
O	-1.285964	2.488559	-1.307398
O	2.909796	0.006901	-1.047405
O	-2.909629	0.087219	1.047076
C	-3.832962	0.059026	-2.484959
H	-3.644498	0.958981	-3.084650
H	-3.612183	-0.803010	-3.126483
C	-1.447709	-2.653209	-2.677388
C	1.122139	2.269545	2.683512
H	-0.979855	-3.614780	-2.926099
H	-2.489323	-2.717870	-3.018259
H	0.068488	2.018974	2.837392
C	-2.150851	-3.381812	2.158563
C	2.183999	3.443859	-2.109421
H	-1.357372	-3.660700	2.863179
H	1.386382	3.750113	-2.796741
H	-2.887366	-2.796686	2.724496
H	2.894376	2.845338	-2.691679
C	2.056566	-3.438521	-2.161530
C	-2.087501	3.502120	2.112062
H	2.808945	-2.873634	-2.727172
H	-2.813139	2.923124	2.695253
H	1.255377	-3.694565	-2.866109
H	-1.280874	3.786422	2.798329
C	1.373251	-2.694729	2.675064
C	-1.059325	2.302950	-2.682148
H	2.412581	-2.788289	3.016216
H	-0.013453	2.021681	-2.836218
H	0.879162	-3.643458	2.922343
H	-1.661079	1.461836	-3.030724
C	2.762405	0.044686	-2.444088
C	-2.761752	0.120122	2.443827
H	2.326682	-0.897446	-2.781465
H	-2.022886	0.882022	2.708764
H	2.045894	0.827859	-2.708358
H	-2.353761	-0.834416	2.780984
O	4.059022	2.300857	0.284997
C	3.832131	-0.048396	2.485228
H	3.587311	-0.904266	3.126284
H	3.668144	0.856179	3.085192
H	1.698878	1.410535	3.030737
C	2.880340	4.666578	-1.553251
H	2.174194	5.283277	-0.996152
H	3.691579	4.368410	-0.888196
H	3.294930	5.257202	-2.375869
C	4.104884	0.274817	-3.102648
H	4.553622	1.203284	-2.740639
H	4.788316	-0.542299	-2.860291
H	3.998554	0.335330	-4.189647
C	2.686885	-4.700404	-1.612635
H	3.088512	-5.296643	-2.437831
H	3.500551	-4.447378	-0.931866
H	1.946741	-5.293248	-1.074710
C	-0.729964	-1.518314	-3.371268
H	0.298756	-1.459168	-3.020762
H	-0.739659	-1.664779	-4.455479
H	-1.207569	-0.571001	-3.129042
C	-5.285238	0.032784	-2.060561
H	-5.926730	0.050326	-2.947006
H	-5.497081	-0.870069	-1.487091
H	-5.510745	0.904104	-1.444388
C	-1.414902	3.561094	-3.443090
H	-2.473677	3.795694	-3.310906
H	-0.836126	4.409451	-3.069447
H	-1.211431	3.438783	-4.510816
C	-2.750870	4.743534	1.556972
H	-3.570680	4.467818	0.892700
H	-3.148282	5.345052	2.380170
H	-2.028724	5.340856	0.999247
C	-4.097251	0.388796	3.101911
H	-4.803970	-0.408004	2.858774
H	-3.989763	0.445591	4.189007
H	-4.518631	1.330100	2.740227
C	-2.815957	-4.625195	1.608527
H	-3.622141	-4.349058	0.927890
H	-2.092545	-5.238011	1.070228
H	-3.234112	-5.210677	2.433225
C	0.686490	-1.541553	3.370142
H	0.690336	-1.690499	4.454058
H	1.190794	-0.607468	3.130759
H	-0.339632	-1.452944	3.018187
C	5.283395	-0.114402	2.061717
H	5.924551	-0.114708	2.948580
H	5.470746	-1.022580	1.488143
H	5.533124	0.750542	1.445892
C	1.514609	3.515564	3.446266
H	1.307850	3.397618	4.513853
H	2.579788	3.719250	3.314216
H	0.960875	4.381100	3.074065

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
V2	O13	2.005455
V2	O17	2.004988
V2	O24	1.982658
V2	O15	1.972082
V2	O8	1.572040
V3	O18	2.000780
V3	O14	1.997927
V3	O16	1.977428
V3	O23	1.968761
V3	O57	1.572712
V4	O19	2.007506
V4	O17	2.007384
V4	O21	1.980798
V4	O15	1.980770
V4	O9	1.571801
V5	O20	1.996500
V5	O18	1.996456
V5	O16	1.972192
V5	O22	1.972118
V5	O10	1.572816
V6	O14	2.005404
V6	O19	2.004994
V6	O23	1.982547
V6	O21	1.972022
V6	O11	1.572091
V7	O20	2.000922
V7	O13	1.998031
V7	O22	1.977327
V7	O24	1.968962
V7	O12	1.572707
O13	C25	1.411596
O14	C58	1.411598
O15	C28	1.402922
O16	C29	1.405645
O17	C33	1.411731
O18	C34	1.413653
O19	C39	1.411732
O20	C40	1.413627
O21	C45	1.402921
O22	C46	1.405615
O23	C51	1.404946
O24	C52	1.404943
C25	C78	1.513244
C25	H26	1.097755
C25	H27	1.096997
C28	C74	1.511493
C28	H30	1.097891
C28	H31	1.097877
C29	C106	1.512743
C29	H32	1.093913
C29	H61	1.091371
C33	C94	1.513574
C33	H37	1.097774
C33	H35	1.097210
C34	C62	1.513029
C34	H36	1.096537
C34	H38	1.096305
C39	C70	1.513584
C39	H41	1.097781
C39	H43	1.097220
C40	C86	1.513040
C40	H44	1.096557
C40	H42	1.096311
C45	C98	1.511487
C45	H49	1.097887
C45	H47	1.097881
C46	C82	1.512743
C46	H48	1.093936
C46	H50	1.091369
C51	C66	1.512916
C51	H55	1.093886
C51	H53	1.091463
C52	C90	1.512885
C52	H54	1.093895
C52	H56	1.091455
C58	C102	1.513237
C58	H60	1.097772
C58	H59	1.096997
C62	H65	1.094268
C62	H63	1.090559
C62	H64	1.090555
C66	H69	1.093861
C66	H67	1.092916
C66	H68	1.092472
C70	H71	1.094420
C70	H72	1.090651
C70	H73	1.090248
C74	H76	1.094102
C74	H75	1.088401
C74	H77	1.088201
C78	H79	1.094351
C78	H81	1.090744
C78	H80	1.090362
C82	H85	1.093801
C82	H84	1.092840
C82	H83	1.092481
C86	H88	1.094266
C86	H87	1.090580
C86	H89	1.090571
C90	H92	1.093872
C90	H93	1.092900
C90	H91	1.092455
C94	H97	1.094426
C94	H95	1.090620
C94	H96	1.090245
C98	H99	1.094108
C98	H101	1.088416
C98	H100	1.088183
C102	H103	1.094352
C102	H105	1.090749
C102	H104	1.090355
C106	H107	1.093801
C106	H109	1.092844
C106	H108	1.092489

JOB |

Electrostatic moments

Charge


-1.000000

Dipole moment

	NUC	ELEC	TOTAL
x	0.983332	-0.981840	0.001492
y	79.872734	-79.854222	0.018512
z	-0.072679	0.073676	0.000997
μ [Debye]			0.0473

Quadrupole moment

	NUC	ELEC	TOTAL
xx	11875.497295	-12202.548300	-327.051006
yy	11779.268268	-12105.686025	-326.417758
zz	5583.406079	-5848.196455	-264.790375
xy	-2.444474	2.450346	0.005872
xz	112.286717	-114.912376	-2.625659
yz	0.700662	-0.678612	0.022050


1/3 trace	-306.086380
Anisotropy	62.113159

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	255
Occupied orbitals beta	249
Secondary orbitals alpha	1714
Secondary orbitals beta	1720
Number of basis functions	1969

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-8427.191410963	Eh
D3 Dispersion correction	-0.156532677
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