GENERAL INFO

Title: /Titanium_Optimizations POV_V_0_IV_5_oxo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328407
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C13H39O19TiV5
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 O2 1.577123
V1 O6 2.033545
V1 O48 2.002119
V1 O9 1.982004
V1 O7 2.008162
Ti3 O73 1.812222
Ti3 O8 1.994840
Ti3 O6 1.958132
Ti3 O46 1.966689
Ti3 O47 1.990099
Ti3 O12 1.945303
V4 O7 2.005939
V4 O10 2.001080
V4 O5 1.578357
V4 O8 2.022629
V4 O11 2.016409
O6 C13 1.396149
O7 C17 1.403882
O8 C21 1.401402
O9 C25 1.404042
O9 V39 2.000720
O10 C29 1.407454
O10 V39 2.007069
O11 V37 2.010893
O11 C33 1.405829
C13 H14 1.094832
C13 H15 1.095157
C13 H16 1.095001
C17 H19 1.094826
C17 H18 1.095820
C17 H20 1.094607
C21 H22 1.094618
C21 H23 1.095398
C21 H24 1.094965
C25 H27 1.095072
C25 H26 1.095677
C25 H28 1.094006
C29 H30 1.094616
C29 H31 1.093974
C29 H32 1.095435
C33 H36 1.095178
C33 H35 1.095796
C33 H34 1.095146
V37 O43 1.986855
V37 O38 1.577646
V37 O46 2.023005
V37 O44 2.006590
V39 O43 1.993630
V39 O45 1.996772
V39 O40 1.573016
V41 O45 1.987576
V41 O42 1.577413
V41 O44 2.003747
V41 O47 2.023220
V41 O48 2.003200
O43 C49 1.403049
O44 C53 1.405023
O45 C57 1.410655
O46 C61 1.396488
O47 C65 1.402780
O48 C69 1.409563
C49 H50 1.093944
C49 H52 1.095919
C49 H51 1.095376
C53 H55 1.094919
C53 H56 1.095842
C53 H54 1.095077
C57 H59 1.094600
C57 H58 1.094584
C57 H60 1.093677
C61 H62 1.096298
C61 H64 1.093282
C61 H63 1.096772
C65 H67 1.094743
C65 H66 1.095421
C65 H68 1.094358
C69 H71 1.093958
C69 H72 1.094749
C69 H70 1.095017
O73 C74 1.374442
C74 H76 1.098912
C74 H77 1.099017
C74 H75 1.098168

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x -7.998732 8.166516 0.167784
y -5.445504 3.565304 -1.880200
z -11.849682 11.327538 -0.522144
μ [Debye] 4.9782

Quadrupole moment

NUC ELEC TOTAL
xx 5029.304750 -5268.680348 -239.375598
yy 5869.613593 -6092.230324 -222.616731
zz 4863.030057 -5106.435722 -243.405665
xy -17.752819 17.389795 -0.363025
xz -14.705343 15.119690 0.414347
yz -5.029826 5.146424 0.116598
1/3 trace -235.132665
Anisotropy 19.120450

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 206
Occupied orbitals beta 201
Secondary orbitals alpha 1290
Secondary orbitals beta 1295
Number of basis functions 1496

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -7516.259029298 Eh
D3 Dispersion correction -0.123928213
Multiplicity (from alpha-beta) 6
<S^2> 8.817 (expected value: 8.750)

IR spectrum

Selected frequency :


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