/Titanium_Optimizations POV_III_1_IV_4

Title:	/Titanium_Optimizations POV_III_1_IV_4_OH2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328410
Program:	TURBOMOLE 7.3
Author:	Duggan, Genevieve
Formula:	C13H41O19TiV5
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

79
/Titanium_Optimizations POV_III_1_IV_4_OH2
V	1.925173	0.097870	1.361140
O	3.139036	0.037492	2.358518
Ti	-0.156737	-2.070647	0.192921
V	1.456786	-0.241279	-1.946115
O	2.399548	-0.499996	-3.171708
O	1.392892	-1.872039	1.369779
O	2.753848	-0.146930	-0.416654
O	1.050865	-2.141772	-1.345879
O	1.752881	2.014542	0.883163
O	1.317925	1.736396	-1.867903
O	-0.368165	-0.230417	-2.767853
O	-0.026022	-0.067858	0.033792
C	2.165519	-2.817489	2.061563
H	1.740399	-3.816251	1.928222
H	2.190274	-2.576379	3.128735
H	3.194589	-2.812236	1.692226
C	3.915279	0.626029	-0.669169
H	4.385879	0.270980	-1.589693
H	4.611672	0.513686	0.166421
H	3.658687	1.681855	-0.783132
C	2.142143	-3.034979	-1.396602
H	2.483025	-3.121680	-2.430909
H	1.835432	-4.018258	-1.028296
H	2.966769	-2.659562	-0.784780
C	1.984002	2.957465	1.904378
H	1.121328	3.036087	2.575138
H	2.160688	3.939528	1.457507
H	2.858225	2.660786	2.490479
C	1.123860	2.374376	-3.120420
H	1.223380	3.454990	-2.989526
H	0.132480	2.148617	-3.519726
H	1.883368	2.018784	-3.821171
C	-0.582433	-1.200723	-3.771062
H	-1.574272	-1.061531	-4.209787
H	-0.510760	-2.213329	-3.361011
H	0.178824	-1.089175	-4.547836
V	-1.863063	0.095630	-1.500807
O	-3.126443	0.085771	-2.433408
V	0.255942	2.465764	-0.373428
O	0.420297	4.017156	-0.526697
V	-1.218793	0.415302	1.596961
O	-2.490357	0.819500	3.316679
O	-1.359947	2.018222	-1.454146
O	-2.721265	0.378533	0.337053
O	-0.961884	2.320550	1.254389
O	-1.713998	-1.859027	-0.977510
O	-1.361001	-1.554573	1.760732
O	0.390889	0.360701	2.702058
C	-2.446380	2.917794	-1.425486
H	-2.075077	3.945383	-1.384000
H	-3.046205	2.785505	-2.330196
H	-3.089561	2.732152	-0.558997
C	-3.916526	-0.308099	0.607507
H	-4.364770	0.047826	1.543056
H	-4.627605	-0.144501	-0.206553
H	-3.730590	-1.381783	0.711343
C	-1.649306	3.395977	1.820648
H	-1.436274	3.478689	2.895838
H	-1.343926	4.333017	1.349025
H	-2.735611	3.293964	1.680131
C	-2.554297	-2.891080	-1.427818
H	-1.978353	-3.636576	-1.985912
H	-3.034163	-3.388043	-0.577639
H	-3.326094	-2.479671	-2.081599
C	-1.318628	-2.233086	2.983522
H	-1.508629	-3.299259	2.827951
H	-0.334540	-2.122008	3.452372
H	-2.084127	-1.841344	3.662306
C	0.546684	0.646935	4.057676
H	1.592540	0.531074	4.353490
H	0.255334	1.683531	4.286404
H	-0.051947	-0.036644	4.678321
O	-0.335597	-3.825249	0.426973
C	-0.542231	-5.187684	0.552895
H	-1.245444	-5.541464	-0.208789
H	0.401013	-5.731993	0.430232
H	-0.952738	-5.428279	1.540204
H	-1.989692	1.065220	4.102794
H	-3.122039	1.530291	3.162537

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	O2	1.572219
V1	O6	2.040574
V1	O7	1.976659
V1	O9	1.982871
V1	O48	2.054548
Ti3	O12	2.013348
Ti3	O6	1.955963
Ti3	O8	1.957362
Ti3	O73	1.779157
Ti3	O46	1.959529
Ti3	O47	2.043188
V4	O8	2.033944
V4	O5	1.567742
V4	O7	2.007616
V4	O10	1.984086
V4	O11	2.001454
O6	C13	1.403350
O7	C17	1.417798
O8	C21	1.411127
O9	C25	1.409042
O9	V39	2.005853
O10	V39	1.973129
O10	C29	1.418971
O11	V37	1.986563
O11	C33	1.412032
O12	V41	2.024758
C13	H15	1.094350
C13	H16	1.093354
C13	H14	1.093633
C17	H18	1.093110
C17	H19	1.093524
C17	H20	1.092518
C21	H24	1.093285
C21	H22	1.092479
C21	H23	1.093874
C25	H27	1.093325
C25	H28	1.093526
C25	H26	1.095585
C29	H30	1.093053
C29	H31	1.092358
C29	H32	1.092863
C33	H34	1.093434
C33	H35	1.094829
C33	H36	1.093312
V37	O44	2.047993
V37	O43	1.987879
V37	O38	1.570341
V37	O46	2.028976
V39	O40	1.567584
V39	O45	2.038131
V39	O43	1.994830
V41	O45	1.952774
V41	O42	2.176621
V41	O44	1.961158
V41	O47	1.981780
V41	O48	1.953279
O42	H78	0.963857
O42	H79	0.963331
O43	C49	1.410811
O44	C53	1.404728
O45	C57	1.396332
O46	C61	1.404996
O47	C65	1.399068
O48	C69	1.394239
C49	H50	1.093401
C49	H52	1.094964
C49	H51	1.093522
C53	H56	1.094600
C53	H55	1.093203
C53	H54	1.096749
C57	H58	1.099207
C57	H59	1.092579
C57	H60	1.100096
C61	H64	1.091951
C61	H63	1.095467
C61	H62	1.094964
C65	H67	1.095714
C65	H68	1.095535
C65	H66	1.094087
C69	H70	1.093043
C69	H71	1.100788
C69	H72	1.100382
O73	C74	1.383756
C74	H77	1.095983
C74	H75	1.095369
C74	H76	1.095914

JOB |

Electrostatic moments

Charge


0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-10.419125	8.186403	-2.232722
y	-17.831380	16.494474	-1.336906
z	17.091744	-13.688712	3.403031
μ [Debye]			10.8889

Quadrupole moment

	NUC	ELEC	TOTAL
xx	4927.599742	-5143.339954	-215.740211
yy	5906.554648	-6106.025226	-199.470578
zz	5155.606327	-5358.825140	-203.218813
xy	5.981275	-11.070550	-5.089275
xz	-28.452157	15.931547	-12.520611
yz	22.385166	-14.767838	7.617328


1/3 trace	-206.143201
Anisotropy	30.656779

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	207
Occupied orbitals beta	201
Secondary orbitals alpha	1301
Secondary orbitals beta	1307
Number of basis functions	1508

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy pbe0	-7517.356899666	Eh
D3 Dispersion correction	-0.125786671
Multiplicity (from alpha-beta)	7
<S^2>	12.064	(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