GENERAL INFO
| Title: | /POV_V_IV_OH_cis Single_Point_Diethyl_Ether |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337501 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H37NbO19V5 |
| 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 |
|---|---|---|
| O1 | Nb73 | 1.704796 |
| V2 | O8 | 1.997376 |
| V2 | O5 | 2.059433 |
| V2 | O3 | 1.565006 |
| V2 | O6 | 2.012345 |
| V2 | O9 | 1.975022 |
| O4 | C11 | 1.416267 |
| O4 | V72 | 2.077823 |
| O4 | Nb73 | 2.018380 |
| O5 | C15 | 1.420168 |
| O5 | Nb73 | 2.028127 |
| O6 | C19 | 1.413883 |
| O6 | V72 | 1.983628 |
| O7 | V37 | 2.067436 |
| O7 | Nb73 | 2.029309 |
| O7 | C23 | 1.416489 |
| O8 | C27 | 1.420400 |
| O8 | V37 | 1.979929 |
| O9 | C31 | 1.414332 |
| O9 | V35 | 1.978706 |
| O10 | Nb73 | 2.287150 |
| O10 | V39 | 2.020523 |
| C11 | H12 | 1.092149 |
| C11 | H13 | 1.092358 |
| C11 | H14 | 1.091710 |
| C15 | H18 | 1.092423 |
| C15 | H17 | 1.092742 |
| C15 | H16 | 1.091611 |
| C19 | H22 | 1.094826 |
| C19 | H21 | 1.093638 |
| C19 | H20 | 1.093111 |
| C23 | H26 | 1.092703 |
| C23 | H25 | 1.092249 |
| C23 | H24 | 1.092390 |
| C27 | H29 | 1.092542 |
| C27 | H30 | 1.092922 |
| C27 | H28 | 1.092922 |
| C31 | H32 | 1.092302 |
| C31 | H33 | 1.093179 |
| C31 | H34 | 1.093402 |
| V35 | O36 | 1.565856 |
| V35 | O44 | 2.000241 |
| V35 | O42 | 2.054611 |
| V35 | O41 | 1.998109 |
| V37 | O38 | 1.569024 |
| V37 | O41 | 1.970069 |
| V37 | O43 | 2.039342 |
| V39 | O42 | 1.876831 |
| V39 | O40 | 1.807291 |
| V39 | O45 | 1.908322 |
| V39 | O43 | 1.919415 |
| V39 | O46 | 2.047173 |
| O40 | H74 | 0.962885 |
| O41 | C47 | 1.414714 |
| O42 | C51 | 1.414586 |
| O43 | C55 | 1.408772 |
| O44 | V72 | 1.972275 |
| O44 | C59 | 1.412121 |
| O45 | C63 | 1.408313 |
| O45 | V72 | 2.042141 |
| O46 | C67 | 1.415121 |
| O46 | Nb73 | 2.051455 |
| C47 | H49 | 1.092605 |
| C47 | H48 | 1.092971 |
| C47 | H50 | 1.094631 |
| C51 | H53 | 1.091243 |
| C51 | H54 | 1.092525 |
| C51 | H52 | 1.092723 |
| C55 | H56 | 1.093093 |
| C55 | H57 | 1.093542 |
| C55 | H58 | 1.092131 |
| C59 | H61 | 1.093895 |
| C59 | H60 | 1.093513 |
| C59 | H62 | 1.092452 |
| C63 | H64 | 1.091935 |
| C63 | H66 | 1.092568 |
| C63 | H65 | 1.094242 |
| C67 | H68 | 1.092774 |
| C67 | H70 | 1.090711 |
| C67 | H69 | 1.093415 |
| O71 | V72 | 1.569266 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1479.05 |
| volume | 4905.53 |
| SCREENING CHARGE: | |
| cosmo | -0.033583 |
| correction | 0.033750 |
| total | 0.000168 |
| ENERGIES [a.u.]: | |
| Total energy | -6684.6168953876522 |
| Total energy + OC corr. | -6684.6168061814 |
| Dielectric energy | -0.0166867497 |
| Diel. energy + OC corr. | -0.0165975434 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.344117 | -55.682586 | 1.661532 |
| y | 171.114885 | -171.895949 | -0.781063 |
| z | -2.104616 | 3.336676 | 1.232060 |
| μ [Debye] | 5.6199 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 5080.202881 | -5281.867577 | -201.664696 |
| yy | 4869.630820 | -5082.128942 | -212.498122 |
| zz | 4978.244347 | -5191.852656 | -213.608309 |
| xy | -79.629669 | 83.800539 | 4.170870 |
| xz | 19.901874 | -14.943904 | 4.957970 |
| yz | 7.697284 | -4.133150 | 3.564135 |
| 1/3 trace | -209.257043 |
| Anisotropy | 17.165803 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 197 |
| Occupied orbitals beta | 192 |
| Secondary orbitals alpha | 1251 |
| Secondary orbitals beta | 1256 |
| Number of basis functions | 1448 |
Final results
| Total energy pbe0 | -6684.616895388 | Eh |
| D3 Dispersion correction | -0.123215771 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.815 | (expected value: 8.750) |
Report data
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