GENERAL INFO
| Title: | /Vanadium_Solvation POV_V_1_IV_5_OH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328399 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H37O19V6 |
| 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 | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O8 | 1.970344 |
| V1 | O47 | 2.058737 |
| V1 | O2 | 1.571746 |
| V1 | O6 | 1.980464 |
| V1 | O5 | 2.041668 |
| V3 | O4 | 1.568902 |
| V3 | O10 | 2.011571 |
| V3 | O7 | 2.056660 |
| V3 | O9 | 1.989400 |
| V3 | O6 | 2.011083 |
| O5 | V73 | 1.926012 |
| O5 | C12 | 1.402035 |
| O6 | C16 | 1.411788 |
| O7 | C20 | 1.411022 |
| O7 | V73 | 1.891609 |
| O8 | C24 | 1.411145 |
| O8 | V38 | 1.993316 |
| O9 | C28 | 1.413873 |
| O9 | V38 | 1.984753 |
| O10 | V36 | 1.982262 |
| O10 | C32 | 1.411266 |
| O11 | V73 | 1.999860 |
| C12 | H14 | 1.093433 |
| C12 | H15 | 1.092920 |
| C12 | H13 | 1.096017 |
| C16 | H19 | 1.093131 |
| C16 | H18 | 1.093379 |
| C16 | H17 | 1.093895 |
| C20 | H21 | 1.091942 |
| C20 | H22 | 1.093329 |
| C20 | H23 | 1.092067 |
| C24 | H25 | 1.093676 |
| C24 | H27 | 1.092950 |
| C24 | H26 | 1.093428 |
| C28 | H29 | 1.092926 |
| C28 | H30 | 1.092980 |
| C28 | H31 | 1.093620 |
| C32 | H35 | 1.093473 |
| C32 | H33 | 1.093307 |
| C32 | H34 | 1.094253 |
| V36 | O43 | 2.059770 |
| V36 | O37 | 1.570268 |
| V36 | O45 | 2.030603 |
| V36 | O42 | 1.976036 |
| V38 | O39 | 1.566100 |
| V38 | O44 | 2.060031 |
| V38 | O42 | 1.989464 |
| V40 | O43 | 1.896955 |
| V40 | O41 | 1.557097 |
| V40 | O47 | 1.894543 |
| V40 | O44 | 1.882673 |
| V40 | O46 | 1.927364 |
| O42 | C48 | 1.411265 |
| O43 | C52 | 1.415156 |
| O44 | C56 | 1.418474 |
| O45 | C60 | 1.408878 |
| O45 | V73 | 1.898455 |
| O46 | C64 | 1.409794 |
| O46 | V73 | 2.028201 |
| O47 | C68 | 1.416448 |
| C48 | H49 | 1.092773 |
| C48 | H51 | 1.093827 |
| C48 | H50 | 1.093536 |
| C52 | H54 | 1.090840 |
| C52 | H53 | 1.092864 |
| C52 | H55 | 1.094055 |
| C56 | H59 | 1.093117 |
| C56 | H58 | 1.090689 |
| C56 | H57 | 1.092640 |
| C60 | H63 | 1.091587 |
| C60 | H62 | 1.092358 |
| C60 | H61 | 1.093700 |
| C64 | H67 | 1.092426 |
| C64 | H66 | 1.094281 |
| C64 | H65 | 1.091610 |
| C68 | H71 | 1.092949 |
| C68 | H70 | 1.093473 |
| C68 | H69 | 1.091014 |
| O72 | V73 | 1.804633 |
| O72 | H74 | 0.961496 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1460.06 |
| volume | 4807.90 |
| SCREENING CHARGE: | |
| cosmo | -0.034115 |
| correction | 0.034322 |
| total | 0.000207 |
| ENERGIES [a.u.]: | |
| Total energy | -7571.3507795227988 |
| Total energy + OC corr. | -7571.3506513781 |
| Dielectric energy | -0.0189872385 |
| Diel. energy + OC corr. | -0.0188590938 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.951905 | -29.435986 | -1.484081 |
| y | -4.381586 | 3.105633 | -1.275953 |
| z | 45.245172 | -44.487404 | 0.757768 |
| μ [Debye] | 5.3345 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 4903.629733 | -5103.113121 | -199.483389 |
| yy | 4889.484834 | -5095.259466 | -205.774632 |
| zz | 4930.859161 | -5136.049982 | -205.190821 |
| xy | 37.957815 | -29.807378 | 8.150437 |
| xz | -14.621013 | 16.460033 | 1.839020 |
| yz | -20.068742 | 17.621386 | -2.447356 |
| 1/3 trace | -203.482947 |
| Anisotropy | 16.237339 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 202 |
| Occupied orbitals beta | 197 |
| Secondary orbitals alpha | 1251 |
| Secondary orbitals beta | 1256 |
| Number of basis functions | 1453 |
Final results
| Total energy pbe0 | -7571.350779523 | Eh |
| D3 Dispersion correction | -0.120517941 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.814 | (expected value: 8.750) |
Report data
This HTML file
