/Methyl_Optimizations 15_V_IV_6_OCH3_12

Title:	/Methyl_Optimizations 15_V_IV_6_OCH3_12_Cl
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/330451
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C12H36ClO18V6
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

73
/Methyl_Optimizations 15_V_IV_6_OCH3_12_Cl
Cl	-0.000016	-0.000046	0.000018
V	2.609504	-1.623531	-0.006593
V	-2.609229	1.623354	0.006658
V	2.705100	1.447062	0.003039
V	-2.704791	-1.447183	-0.002940
V	0.099320	3.074720	-0.003188
V	-0.099078	-3.074876	0.003210
O	3.945834	-2.447473	-0.004451
O	4.089315	2.187393	-0.000472
O	-4.088972	-2.187578	0.000708
O	0.151222	4.643773	-0.000260
O	-0.150948	-4.643933	0.000216
O	1.397555	-2.620062	-1.241622
O	-1.397321	2.619982	1.241716
O	2.830945	-0.089756	-1.234933
O	-2.830768	0.089661	1.235044
O	2.961779	-0.099813	1.238596
O	-2.961602	0.099666	-1.238556
O	1.564012	2.518822	-1.240130
O	-1.563705	-2.518982	1.240180
O	1.492366	2.411313	1.233115
O	-1.492132	-2.411484	-1.233080
O	-1.342292	2.502701	-1.230716
O	1.342503	-2.502742	1.230750
C	1.907675	-3.589257	-2.120860
H	2.716266	-3.164314	-2.725363
H	2.304211	-4.448235	-1.570455
H	1.117813	-3.941051	-2.792669
C	2.391000	-0.039814	-2.565299
C	-2.390946	0.039733	2.565448
H	3.007665	0.666618	-3.130668
H	-3.007892	-0.666436	3.130844
H	2.479149	-1.024070	-3.030163
H	1.347278	0.281924	-2.613021
H	-1.347331	-0.282340	2.613296
C	4.056385	-0.141948	2.117723
C	-4.056628	0.141729	-2.117195
H	4.997917	-0.234398	1.567308
H	-4.097217	-0.774502	-2.715951
H	4.096159	0.773819	2.717248
H	-3.963258	0.997178	-2.794324
H	3.963195	-0.997985	2.794126
H	-4.997832	0.235186	-1.566394
C	2.149588	3.441035	-2.122709
C	-2.149402	-3.441249	2.122628
H	2.836580	2.926858	-2.802971
H	-2.836822	-2.927180	2.802537
H	1.376794	3.939127	-2.717998
H	-1.376722	-3.939061	2.718307
H	2.709423	4.206118	-1.575701
H	-2.708797	-4.206549	1.575475
C	1.228818	2.053180	2.562938
C	-1.228771	-2.053271	-2.562917
H	2.130244	1.653041	3.032225
H	-2.130254	-1.653073	-3.032049
H	-0.908704	-2.936220	-3.125692
H	0.440172	1.297535	2.608398
H	-0.440144	-1.297610	-2.608442
C	-1.166555	2.098449	-2.561823
C	1.166682	-2.098523	2.561860
H	-0.909363	1.037053	-2.610321
H	2.091596	-2.267120	3.123029
H	-2.091648	2.266610	-3.122825
H	0.368275	-2.677850	3.030670
H	-0.368479	2.678078	-3.030831
H	0.909905	-1.037028	2.610384
O	-3.945571	2.447280	0.004489
C	-1.907640	3.589431	2.120586
H	-1.118092	3.940836	2.792970
H	-2.716879	3.164853	2.724471
H	-2.303348	4.448600	1.569887
H	-2.478781	1.024076	3.030190
H	0.908656	2.936163	3.125606

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	O24	1.977201
V2	O15	1.977453
V2	O8	1.569924
V2	O13	1.996796
V2	O17	1.999077
V3	O16	1.977429
V3	O23	1.977239
V3	O67	1.569926
V3	O14	1.996837
V3	O18	1.999087
V4	O9	1.569762
V4	O21	1.978280
V4	O19	1.999055
V4	O15	1.977428
V4	O17	1.996324
V5	O16	1.977464
V5	O22	1.978298
V5	O10	1.569762
V5	O20	1.999044
V5	O18	1.996356
V6	O19	1.996088
V6	O21	1.977152
V6	O11	1.569914
V6	O23	1.977948
V6	O14	1.999127
V7	O20	1.996058
V7	O22	1.977144
V7	O12	1.569917
V7	O24	1.977965
V7	O13	1.999093
O13	C25	1.404500
O14	C68	1.404517
O15	C29	1.402113
O16	C30	1.402110
O17	C36	1.404565
O18	C37	1.404585
O19	C44	1.404394
O20	C45	1.404397
O21	C52	1.402194
O22	C53	1.402191
O23	C59	1.402194
O24	C60	1.402198
C25	H27	1.094545
C25	H28	1.094974
C25	H26	1.095362
C29	H31	1.094972
C29	H34	1.093228
C29	H33	1.092075
C30	H32	1.094975
C30	H35	1.093231
C30	H72	1.092076
C36	H38	1.094525
C36	H42	1.094991
C36	H40	1.095282
C37	H43	1.094523
C37	H41	1.094995
C37	H39	1.095279
C44	H46	1.095031
C44	H50	1.094525
C44	H48	1.095297
C45	H49	1.095301
C45	H47	1.095029
C45	H51	1.094524
C52	H73	1.094877
C52	H57	1.093173
C52	H54	1.092205
C53	H58	1.093173
C53	H56	1.094878
C53	H55	1.092207
C59	H63	1.094897
C59	H65	1.092184
C59	H61	1.093188
C60	H66	1.093188
C60	H62	1.094898
C60	H64	1.092180
C68	H71	1.094543
C68	H69	1.094976
C68	H70	1.095359

JOB |

Electrostatic moments

Charge


-1.000000

Dipole moment

	NUC	ELEC	TOTAL
x	0.070706	-0.071063	-0.000357
y	-0.048024	0.048023	-0.000001
z	0.024074	-0.024123	-0.000048
μ [Debye]			0.0009

Quadrupole moment

	NUC	ELEC	TOTAL
xx	7868.628032	-8135.085910	-266.457879
yy	7887.447818	-8153.918573	-266.470755
zz	2878.165925	-3079.511934	-201.346009
xy	-8.236735	8.225073	-0.011662
xz	-4.255089	4.272115	0.017026
yz	1.548524	-1.577454	-0.028929


1/3 trace	-244.758214
Anisotropy	65.118338

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	207
Occupied orbitals beta	201
Secondary orbitals alpha	1246
Secondary orbitals beta	1252
Number of basis functions	1453

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-7955.764622674	Eh
D3 Dispersion correction	-0.109233426
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