GENERAL INFO

Title: /Titanium_Optimizations POV_V_0_IV_5_OH2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328408
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)

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

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge 1
Multiplicity 6

Bond distances

Atom1 Atom2 Distance
V1 O48 2.012760
V1 O2 1.564010
V1 O6 2.029849
V1 O7 2.044728
V1 O9 1.975729
Ti3 O8 2.039410
Ti3 O46 1.949141
Ti3 O12 2.045593
Ti3 O73 1.757872
Ti3 O6 1.951434
Ti3 O47 1.992550
V4 O8 1.941663
V4 O5 1.548026
V4 O11 1.893363
V4 O10 1.884068
V4 O7 1.893776
O6 C13 1.411189
O7 C17 1.425743
O8 C21 1.419510
O9 V39 1.992063
O9 C25 1.416343
O10 C29 1.427247
O10 V39 2.039362
O11 V37 2.053047
O11 C33 1.421535
O12 V41 2.047014
C13 H16 1.091536
C13 H14 1.092651
C13 H15 1.093724
C17 H20 1.092391
C17 H19 1.090172
C17 H18 1.091666
C21 H22 1.091647
C21 H23 1.091072
C21 H24 1.092841
C25 H27 1.092158
C25 H26 1.094075
C25 H28 1.092241
C29 H31 1.092245
C29 H30 1.089890
C29 H32 1.091464
C33 H36 1.091805
C33 H35 1.093391
C33 H34 1.090138
V37 O38 1.563666
V37 O46 2.024659
V37 O43 1.978289
V37 O44 2.006392
V39 O40 1.559160
V39 O43 1.986325
V39 O45 2.014526
V41 O48 1.965821
V41 O44 1.957452
V41 O45 1.935955
V41 O42 2.155684
V41 O47 2.005072
O42 H78 0.962330
O42 H79 0.962649
O43 C49 1.418314
O44 C53 1.410022
O45 C57 1.409181
O46 C61 1.412635
O47 C65 1.402771
O48 C69 1.406086
C49 H52 1.093692
C49 H51 1.092148
C49 H50 1.092270
C53 H56 1.095176
C53 H55 1.092035
C53 H54 1.093567
C57 H59 1.091044
C57 H60 1.095213
C57 H58 1.097527
C61 H62 1.093565
C61 H64 1.090793
C61 H63 1.094157
C65 H66 1.092466
C65 H68 1.097035
C65 H67 1.095633
C69 H70 1.091954
C69 H71 1.096154
C69 H72 1.096053
O73 C74 1.393653
C74 H77 1.093732
C74 H75 1.093661
C74 H76 1.093741

JOB |

Electrostatic moments

Charge
1.000000

Dipole moment

NUC ELEC TOTAL
x -15.391059 12.292346 -3.098713
y 17.741151 -15.925930 1.815222
z -0.987803 1.719123 0.731320
μ [Debye] 9.3154

Quadrupole moment

NUC ELEC TOTAL
xx 5189.495952 -5351.548882 -162.052929
yy 5848.073896 -6021.614901 -173.541005
zz 4870.488746 -5070.638299 -200.149553
xy -15.836656 20.588204 4.751548
xz -11.949109 0.702612 -11.246497
yz 22.345795 -23.567375 -1.221580
1/3 trace -178.581162
Anisotropy 39.966626

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 206
Occupied orbitals beta 201
Secondary orbitals alpha 1302
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 -7517.137539122 Eh
D3 Dispersion correction -0.125164801
Multiplicity (from alpha-beta) 6
<S^2> 8.804 (expected value: 8.750)

IR spectrum

Selected frequency :


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