/Titanium_Optimizations POV_III_1_IV_4

Title:	/Titanium_Optimizations POV_III_1_IV_4_OH
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328411
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C13H40O19TiV5
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

78
/Titanium_Optimizations POV_III_1_IV_4_OH
V	-1.904582	-0.392871	-1.405906
O	-3.162818	-0.552261	-2.343020
Ti	-0.190139	2.043127	-0.197266
V	1.405473	-0.140528	-1.978296
O	2.307511	-0.136789	-3.270222
O	-1.746298	1.634231	-1.352492
O	-0.413038	-0.426535	-2.739369
O	0.909833	1.822763	-1.828918
O	-1.363369	-2.261860	-0.987375
O	1.389271	-2.036427	-1.403619
O	2.746363	0.161765	-0.527193
O	-0.018786	0.097217	0.028869
C	-2.945890	2.356842	-1.326966
H	-2.733511	3.428964	-1.250210
H	-3.561683	2.051170	-0.474869
H	-3.507295	2.159895	-2.245384
C	-0.496869	-1.440554	-3.716610
H	0.245936	-1.249200	-4.497716
H	-1.500144	-1.438809	-4.154239
H	-0.302199	-2.422463	-3.276149
C	0.581027	2.474562	-3.030624
H	1.421523	2.391785	-3.725883
H	0.368541	3.529909	-2.830114
H	-0.302773	2.013575	-3.481344
C	-2.309125	-3.297236	-0.895485
H	-2.594517	-3.484348	0.144758
H	-1.875139	-4.219385	-1.297223
H	-3.204408	-3.039511	-1.469303
C	2.641075	-2.688202	-1.444323
H	2.494065	-3.758516	-1.269670
H	3.313652	-2.291181	-0.679260
H	3.094435	-2.536415	-2.429035
C	3.738242	1.114517	-0.815139
H	4.446831	1.171866	0.017540
H	3.301450	2.106193	-0.978831
H	4.268481	0.821309	-1.727206
V	1.966274	0.189090	1.320326
O	3.267920	0.391706	2.188756
V	0.248993	-2.483711	0.187649
O	0.401872	-4.047655	0.252551
V	-1.243785	-0.069368	1.762836
O	-2.296347	-0.126505	3.289392
O	1.785305	-1.792112	1.266130
O	0.519316	0.172408	2.701868
O	-0.985798	-2.075163	1.689708
O	1.442636	2.108780	0.918877
O	-1.318999	1.969368	1.414003
O	-2.740855	-0.201656	0.397439
C	2.199756	-2.459986	2.432501
H	1.932044	-3.518997	2.371771
H	3.286667	-2.366480	2.532921
H	1.736953	-2.025792	3.324084
C	0.576519	1.138741	3.715674
H	-0.184213	0.913924	4.470978
H	1.569021	1.132419	4.179621
H	0.385822	2.143536	3.319770
C	-1.052220	-2.809831	2.880717
H	-2.070364	-2.762692	3.281727
H	-0.781974	-3.854719	2.692492
H	-0.381824	-2.403003	3.645595
C	2.133731	3.250103	1.329893
H	2.356481	3.895819	0.472608
H	1.536955	3.828486	2.047020
H	3.073083	2.963325	1.810251
C	-2.231317	2.853905	1.969272
H	-2.208974	3.815703	1.444780
H	-3.253917	2.458263	1.902287
H	-2.000668	3.033444	3.028579
C	-3.875406	-0.941207	0.760069
H	-4.491468	-1.141729	-0.122953
H	-3.605348	-1.892250	1.229568
H	-4.469236	-0.373456	1.486596
O	-0.332921	3.842089	-0.337179
C	-0.274347	5.209208	-0.199306
H	-0.302751	5.504806	0.858512
H	0.650947	5.611075	-0.633656
H	-1.120634	5.690742	-0.708049
H	-2.854312	0.640075	3.441968

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	O6	2.033974
V1	O7	2.000989
V1	O48	1.996990
V1	O9	1.990276
V1	O2	1.576942
Ti3	O6	1.980750
Ti3	O8	1.980098
Ti3	O46	1.978898
Ti3	O47	1.968743
Ti3	O12	1.966486
Ti3	O73	1.810035
V4	O8	2.030390
V4	O11	1.998766
V4	O7	1.991988
V4	O10	1.981148
V4	O5	1.575677
O6	C13	1.400656
O7	C17	1.410767
O8	C21	1.406076
O9	V39	2.007389
O9	C25	1.405312
O10	V39	2.008091
O10	C29	1.411907
O11	V37	2.005645
O11	C33	1.405159
O12	V41	2.129558
C13	H14	1.095647
C13	H15	1.094855
C13	H16	1.094283
C17	H18	1.094761
C17	H19	1.094570
C17	H20	1.093640
C21	H23	1.095039
C21	H24	1.093966
C21	H22	1.093924
C25	H27	1.095489
C25	H26	1.094789
C25	H28	1.094176
C29	H32	1.094638
C29	H30	1.094389
C29	H31	1.093300
C33	H35	1.095903
C33	H36	1.094984
C33	H34	1.094871
V37	O46	2.029919
V37	O44	2.000657
V37	O43	1.990189
V37	O38	1.577817
V39	O43	2.000421
V39	O45	1.986908
V39	O40	1.572738
V41	O47	2.069731
V41	O48	2.030524
V41	O45	2.023640
V41	O44	2.012154
V41	O42	1.855135
O42	H78	0.960338
O43	C49	1.406502
O44	C53	1.401740
O45	C57	1.400947
O46	C61	1.396124
O47	C65	1.386742
O48	C69	1.402014
C49	H51	1.095537
C49	H52	1.094364
C49	H50	1.094013
C53	H56	1.096685
C53	H55	1.095603
C53	H54	1.095326
C57	H59	1.095561
C57	H60	1.095435
C57	H58	1.095284
C61	H63	1.097698
C61	H62	1.096131
C61	H64	1.093329
C65	H68	1.098893
C65	H67	1.098512
C65	H66	1.095740
C69	H72	1.096729
C69	H70	1.095203
C69	H71	1.094461
O73	C74	1.375302
C74	H75	1.098710
C74	H77	1.098588
C74	H76	1.098329

JOB |

Electrostatic moments

Charge


-1.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-11.159774	10.485847	-0.673927
y	22.201060	-19.800314	2.400747
z	15.737940	-15.099296	0.638644
μ [Debye]			6.5425

Quadrupole moment

	NUC	ELEC	TOTAL
xx	5050.443213	-5289.589693	-239.146480
yy	5935.809074	-6159.970075	-224.161001
zz	4902.652336	-5145.059892	-242.407556
xy	22.814134	-24.829165	-2.015031
xz	-37.939897	35.370815	-2.569082
yz	-18.873196	20.661238	1.788042


1/3 trace	-235.238346
Anisotropy	18.045522

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	207
Occupied orbitals beta	201
Secondary orbitals alpha	1295
Secondary orbitals beta	1301
Number of basis functions	1502

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-7516.855143632	Eh
D3 Dispersion correction	-0.124693796
Multiplicity (from alpha-beta)	7
<S^2>	12.062	(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