GENERAL INFO

Title: /Titanium_Optimizations POV_V_0_IV_5_OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328409
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)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge 0
Multiplicity 6

Bond distances

Atom1 Atom2 Distance
V1 O6 2.003785
V1 O2 1.570108
V1 O9 2.048089
V1 O48 1.986382
V1 O7 1.994479
Ti3 O6 1.968102
Ti3 O73 1.774005
Ti3 O47 1.974752
Ti3 O8 2.002619
Ti3 O46 1.964093
Ti3 O12 2.045989
V4 O7 1.994272
V4 O11 1.987349
V4 O5 1.568626
V4 O8 1.994587
V4 O10 2.042010
O6 C13 1.405075
O7 C17 1.411190
O8 C21 1.410407
O9 C25 1.416542
O9 V39 1.900638
O10 C29 1.419258
O10 V39 1.920159
O11 C33 1.412203
O11 V37 1.988699
O12 V41 2.128748
C13 H14 1.093201
C13 H15 1.093629
C13 H16 1.093473
C17 H19 1.093379
C17 H20 1.094865
C17 H18 1.093420
C21 H22 1.092942
C21 H23 1.093442
C21 H24 1.093487
C25 H28 1.090516
C25 H26 1.093420
C25 H27 1.092733
C29 H32 1.091159
C29 H30 1.093085
C29 H31 1.092400
C33 H35 1.094497
C33 H34 1.093284
C33 H36 1.093440
V37 O43 2.034496
V37 O38 1.569915
V37 O46 2.008445
V37 O44 1.990463
V39 O40 1.549965
V39 O43 1.928116
V39 O45 1.867103
V41 O45 2.066391
V41 O44 1.996394
V41 O42 1.832977
V41 O48 2.016812
V41 O47 2.046930
O42 H78 0.960438
O43 C49 1.416731
O44 C53 1.408458
O45 C57 1.410358
O46 C61 1.406369
O47 C65 1.401697
O48 C69 1.408232
C49 H51 1.091503
C49 H50 1.093103
C49 H52 1.092780
C53 H54 1.094084
C53 H56 1.094993
C53 H55 1.093871
C57 H59 1.092443
C57 H60 1.091417
C57 H58 1.092440
C61 H63 1.094857
C61 H62 1.094520
C61 H64 1.091809
C65 H66 1.094683
C65 H68 1.096079
C65 H67 1.094488
C69 H72 1.093149
C69 H70 1.093959
C69 H71 1.095776
O73 C74 1.384378
C74 H75 1.095259
C74 H77 1.095753
C74 H76 1.095583

JOB |

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x -49.790655 48.766639 -1.024016
y 1.592076 -0.757863 0.834214
z 28.954981 -28.730203 0.224778
μ [Debye] 3.4054

Quadrupole moment

NUC ELEC TOTAL
xx 4868.174307 -5083.351105 -215.176798
yy 5947.755370 -6136.365852 -188.610482
zz 4959.150589 -5177.111575 -217.960986
xy -105.206335 98.761398 -6.444937
xz 10.206832 -13.224025 -3.017193
yz 80.081092 -76.625206 3.455886
1/3 trace -207.249422
Anisotropy 31.228800

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 206
Occupied orbitals beta 201
Secondary orbitals alpha 1296
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 -7516.738811199 Eh
D3 Dispersion correction -0.124990991
Multiplicity (from alpha-beta) 6
<S^2> 8.805 (expected value: 8.750)

IR spectrum

Selected frequency :


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