GENERAL INFO
| Title: | /Titanium_Solvation POV_V_1_IV_4_oxo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328391 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C13H39O19TiV5 |
| Calculation type: | Single point |
| Method(s): | U-DFT (pbe0, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | 0 |
| Multiplicity | 5 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O2 | 1.570170 |
| V1 | O9 | 2.041902 |
| V1 | O48 | 1.996775 |
| V1 | O6 | 1.997488 |
| V1 | O7 | 1.995759 |
| Ti3 | O73 | 1.775269 |
| Ti3 | O8 | 1.987693 |
| Ti3 | O6 | 1.963796 |
| Ti3 | O47 | 1.992134 |
| Ti3 | O46 | 1.962195 |
| Ti3 | O12 | 2.031927 |
| V4 | O5 | 1.570631 |
| V4 | O11 | 1.997253 |
| V4 | O10 | 2.039471 |
| V4 | O8 | 1.995371 |
| V4 | O7 | 1.997401 |
| O6 | C13 | 1.405240 |
| O7 | C17 | 1.411562 |
| O8 | C21 | 1.410445 |
| O9 | C25 | 1.416567 |
| O9 | V39 | 1.886039 |
| O10 | V39 | 1.911808 |
| O10 | C29 | 1.416688 |
| O11 | C33 | 1.411797 |
| O11 | V37 | 1.996954 |
| C13 | H14 | 1.092924 |
| C13 | H16 | 1.093375 |
| C13 | H15 | 1.093478 |
| C17 | H19 | 1.093482 |
| C17 | H20 | 1.095323 |
| C17 | H18 | 1.093240 |
| C21 | H24 | 1.093463 |
| C21 | H23 | 1.093481 |
| C21 | H22 | 1.092778 |
| C25 | H28 | 1.090222 |
| C25 | H26 | 1.092974 |
| C25 | H27 | 1.092621 |
| C29 | H30 | 1.092974 |
| C29 | H31 | 1.092929 |
| C29 | H32 | 1.091256 |
| C33 | H34 | 1.093512 |
| C33 | H35 | 1.094688 |
| C33 | H36 | 1.093457 |
| V37 | O38 | 1.570434 |
| V37 | O46 | 1.997025 |
| V37 | O44 | 1.997789 |
| V37 | O43 | 2.033603 |
| V39 | O40 | 1.550427 |
| V39 | O45 | 1.916659 |
| V39 | O43 | 1.898423 |
| V41 | O48 | 2.000082 |
| V41 | O42 | 1.571050 |
| V41 | O47 | 1.995604 |
| V41 | O44 | 2.002840 |
| V41 | O45 | 2.039813 |
| O43 | C49 | 1.413927 |
| O44 | C53 | 1.411493 |
| O45 | C57 | 1.415695 |
| O46 | C61 | 1.405892 |
| O47 | C65 | 1.409343 |
| O48 | C69 | 1.410578 |
| C49 | H51 | 1.092120 |
| C49 | H52 | 1.092167 |
| C49 | H50 | 1.091996 |
| C53 | H54 | 1.093618 |
| C53 | H55 | 1.093626 |
| C53 | H56 | 1.094722 |
| C57 | H58 | 1.091711 |
| C57 | H59 | 1.092812 |
| C57 | H60 | 1.092610 |
| C61 | H62 | 1.094334 |
| C61 | H64 | 1.091761 |
| C61 | H63 | 1.094779 |
| C65 | H67 | 1.093534 |
| C65 | H68 | 1.092975 |
| C65 | H66 | 1.093622 |
| C69 | H72 | 1.093547 |
| C69 | H71 | 1.095262 |
| C69 | H70 | 1.093425 |
| O73 | C74 | 1.384479 |
| C74 | H75 | 1.095243 |
| C74 | H76 | 1.095537 |
| C74 | H77 | 1.095832 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1512.97 |
| volume | 5000.51 |
| SCREENING CHARGE: | |
| cosmo | -0.034718 |
| correction | 0.034911 |
| total | 0.000193 |
| ENERGIES [a.u.]: | |
| Total energy | -7516.1540544721420 |
| Total energy + OC corr. | -7516.1539325013 |
| Dielectric energy | -0.0180882035 |
| Diel. energy + OC corr. | -0.0179662327 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11049.370533 | -11049.890943 | -0.520410 |
| y | 11343.459702 | -11342.885325 | 0.574377 |
| z | 17629.787838 | -17629.264688 | 0.523150 |
| μ [Debye] | 2.3768 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 305854.375758 | -306092.889672 | -238.513914 |
| yy | 322381.299276 | -322545.286344 | -163.987068 |
| zz | 770580.712503 | -770749.504486 | -168.791982 |
| xy | 308340.291344 | -308356.096928 | -15.805583 |
| xz | 479673.141138 | -479687.231553 | -14.090415 |
| yz | 492914.388938 | -492858.857754 | 55.531184 |
| 1/3 trace | -190.430988 |
| Anisotropy | 125.759489 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 205 |
| Occupied orbitals beta | 201 |
| Secondary orbitals alpha | 1291 |
| Secondary orbitals beta | 1295 |
| Number of basis functions | 1496 |
Final results
| Total energy pbe0 | -7516.154055880 | Eh |
| D3 Dispersion correction | -0.124237034 | |
| Multiplicity (from alpha-beta) | 5 | |
| <S^2> | 6.055 | (expected value: 6.000) |
Report data
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