GENERAL INFO
| Title: | /Titanium_Solvation POV_V_1_IV_4_OH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328392 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C13H40O19TiV5 |
| 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 | 1 |
| Multiplicity | 5 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O48 | 2.044950 |
| V1 | O9 | 2.040922 |
| V1 | O2 | 1.562261 |
| V1 | O7 | 1.968238 |
| V1 | O6 | 2.003425 |
| Ti3 | O47 | 2.072266 |
| Ti3 | O8 | 1.947501 |
| Ti3 | O6 | 1.955270 |
| Ti3 | O73 | 1.748907 |
| Ti3 | O46 | 1.954939 |
| Ti3 | O12 | 2.095080 |
| V4 | O5 | 1.559131 |
| V4 | O11 | 1.997208 |
| V4 | O10 | 2.039595 |
| V4 | O8 | 2.011281 |
| V4 | O7 | 1.997536 |
| O6 | C13 | 1.414861 |
| O7 | C17 | 1.421006 |
| O8 | C21 | 1.421264 |
| O9 | C25 | 1.425938 |
| O9 | V39 | 1.884972 |
| O10 | V39 | 1.901531 |
| O10 | C29 | 1.425905 |
| O11 | C33 | 1.421027 |
| O11 | V37 | 1.968008 |
| O12 | V41 | 2.073368 |
| C13 | H16 | 1.091818 |
| C13 | H15 | 1.092406 |
| C13 | H14 | 1.091712 |
| C17 | H19 | 1.092104 |
| C17 | H20 | 1.093551 |
| C17 | H18 | 1.091779 |
| C21 | H23 | 1.091953 |
| C21 | H24 | 1.092050 |
| C21 | H22 | 1.091101 |
| C25 | H28 | 1.089386 |
| C25 | H26 | 1.092047 |
| C25 | H27 | 1.091501 |
| C29 | H30 | 1.091619 |
| C29 | H31 | 1.091860 |
| C29 | H32 | 1.090332 |
| C33 | H34 | 1.092134 |
| C33 | H35 | 1.093376 |
| C33 | H36 | 1.091865 |
| V37 | O38 | 1.562518 |
| V37 | O46 | 2.003830 |
| V37 | O44 | 2.040301 |
| V37 | O43 | 2.036444 |
| V39 | O40 | 1.542958 |
| V39 | O45 | 1.950908 |
| V39 | O43 | 1.890090 |
| V41 | O47 | 1.926413 |
| V41 | O48 | 1.891925 |
| V41 | O42 | 1.791849 |
| V41 | O44 | 1.894282 |
| V41 | O45 | 1.994289 |
| O42 | H78 | 0.962714 |
| O43 | C49 | 1.423632 |
| O44 | C53 | 1.417028 |
| O45 | C57 | 1.420134 |
| O46 | C61 | 1.415893 |
| O47 | C65 | 1.409403 |
| O48 | C69 | 1.419915 |
| C49 | H51 | 1.091039 |
| C49 | H52 | 1.091248 |
| C49 | H50 | 1.090599 |
| C53 | H54 | 1.092071 |
| C53 | H55 | 1.090511 |
| C53 | H56 | 1.094233 |
| C57 | H59 | 1.091253 |
| C57 | H60 | 1.092915 |
| C57 | H58 | 1.089866 |
| C61 | H63 | 1.093615 |
| C61 | H62 | 1.092854 |
| C61 | H64 | 1.090559 |
| C65 | H67 | 1.094101 |
| C65 | H68 | 1.094300 |
| C65 | H66 | 1.091472 |
| C69 | H70 | 1.090378 |
| C69 | H71 | 1.092737 |
| C69 | H72 | 1.091067 |
| O73 | C74 | 1.395057 |
| C74 | H77 | 1.093690 |
| C74 | H75 | 1.093171 |
| C74 | H76 | 1.093121 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1519.97 |
| volume | 5035.74 |
| SCREENING CHARGE: | |
| cosmo | -1.030898 |
| correction | 0.031681 |
| total | -0.999217 |
| ENERGIES [a.u.]: | |
| Total energy | -7516.5709165330554 |
| Total energy + OC corr. | -7516.5684109668 |
| Dielectric energy | -0.0558936541 |
| Diel. energy + OC corr. | -0.0533880878 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11075.494467 | -11050.070971 | 25.423496 |
| y | 11365.546374 | -11337.586519 | 27.959855 |
| z | 17677.218731 | -17631.692041 | 45.526690 |
| μ [Debye] | 150.3887 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 306544.771654 | -306085.975861 | 458.795793 |
| yy | 322861.380820 | -322252.610859 | 608.769960 |
| zz | 772855.947327 | -770971.687584 | 1884.259743 |
| xy | 308886.511364 | -308188.584754 | 697.926610 |
| xz | 480850.917343 | -479703.312227 | 1147.605117 |
| yz | 493961.110322 | -492677.757799 | 1283.352523 |
| 1/3 trace | 983.941832 |
| Anisotropy | 3491.981560 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 205 |
| Occupied orbitals beta | 201 |
| Secondary orbitals alpha | 1297 |
| Secondary orbitals beta | 1301 |
| Number of basis functions | 1502 |
Final results
| Total energy pbe0 | -7516.570916533 | Eh |
| D3 Dispersion correction | -0.124455365 | |
| Multiplicity (from alpha-beta) | 5 | |
| <S^2> | 6.053 | (expected value: 6.000) |
Report data
This HTML file
