GENERAL INFO
| Title: | /POV_V_III_OH2_trans Single_Point_Acetone |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337488 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H38NbO19V5 |
| 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 | 7 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | Nb73 | 1.703468 |
| V2 | O3 | 1.570205 |
| V2 | O9 | 2.009299 |
| V2 | O6 | 2.006010 |
| V2 | O5 | 2.042718 |
| V2 | O8 | 1.997622 |
| O4 | V72 | 2.057620 |
| O4 | Nb73 | 2.014096 |
| O4 | C11 | 1.417121 |
| O5 | Nb73 | 2.038373 |
| O5 | C15 | 1.419870 |
| O6 | V72 | 2.003349 |
| O6 | C19 | 1.411745 |
| O7 | V37 | 2.040343 |
| O7 | C23 | 1.414770 |
| O7 | Nb73 | 2.029981 |
| O8 | C27 | 1.411441 |
| O8 | V37 | 2.004694 |
| O9 | V35 | 1.974575 |
| O9 | C31 | 1.406395 |
| O10 | V35 | 2.052173 |
| O10 | Nb73 | 2.312145 |
| C11 | H13 | 1.092059 |
| C11 | H12 | 1.091651 |
| C11 | H14 | 1.091794 |
| C15 | H18 | 1.093328 |
| C15 | H17 | 1.092800 |
| C15 | H16 | 1.091613 |
| C19 | H22 | 1.095129 |
| C19 | H21 | 1.093748 |
| C19 | H20 | 1.093598 |
| C23 | H24 | 1.092767 |
| C23 | H25 | 1.092055 |
| C23 | H26 | 1.092508 |
| C27 | H29 | 1.095197 |
| C27 | H30 | 1.093465 |
| C27 | H28 | 1.093497 |
| C31 | H32 | 1.098395 |
| C31 | H34 | 1.093167 |
| C31 | H33 | 1.093348 |
| V35 | O44 | 1.937407 |
| V35 | O36 | 2.175317 |
| V35 | O41 | 1.961143 |
| V35 | O42 | 1.965636 |
| O36 | H74 | 0.964016 |
| O36 | H75 | 0.963679 |
| V37 | O38 | 1.570668 |
| V37 | O43 | 2.006608 |
| V37 | O41 | 2.000811 |
| V39 | O40 | 1.570605 |
| V39 | O46 | 2.040005 |
| V39 | O43 | 2.004632 |
| V39 | O42 | 2.010611 |
| V39 | O45 | 2.010451 |
| O41 | C47 | 1.395346 |
| O42 | C51 | 1.408292 |
| O43 | C55 | 1.410294 |
| O44 | V72 | 1.994157 |
| O44 | C59 | 1.403873 |
| O45 | V72 | 2.004580 |
| O45 | C63 | 1.411653 |
| O46 | C67 | 1.417439 |
| O46 | Nb73 | 2.038721 |
| C47 | H49 | 1.098728 |
| C47 | H48 | 1.092560 |
| C47 | H50 | 1.100053 |
| C51 | H53 | 1.095978 |
| C51 | H54 | 1.093358 |
| C51 | H52 | 1.093377 |
| C55 | H58 | 1.095167 |
| C55 | H57 | 1.093625 |
| C55 | H56 | 1.093817 |
| C59 | H60 | 1.094010 |
| C59 | H61 | 1.093518 |
| C59 | H62 | 1.093862 |
| C63 | H66 | 1.093595 |
| C63 | H65 | 1.095193 |
| C63 | H64 | 1.093917 |
| C67 | H68 | 1.092723 |
| C67 | H69 | 1.093058 |
| C67 | H70 | 1.091917 |
| O71 | V72 | 1.569098 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1483.59 |
| volume | 4910.98 |
| SCREENING CHARGE: | |
| cosmo | -0.035136 |
| correction | 0.035294 |
| total | 0.000158 |
| ENERGIES [a.u.]: | |
| Total energy | -6685.2445823215112 |
| Total energy + OC corr. | -6685.2445050974 |
| Dielectric energy | -0.0357832469 |
| Diel. energy + OC corr. | -0.0357060228 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.729501 | -1.360894 | 0.368607 |
| y | 136.626251 | -133.307263 | 3.318988 |
| z | 15.727218 | -15.537386 | 0.189832 |
| μ [Debye] | 8.5016 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 5113.193257 | -5332.973300 | -219.780043 |
| yy | 5010.970222 | -5185.687844 | -174.717622 |
| zz | 4915.398069 | -5141.402327 | -226.004258 |
| xy | 15.771167 | -10.223964 | 5.547203 |
| xz | -11.265219 | 10.996495 | -0.268724 |
| yz | -10.294584 | 9.582276 | -0.712309 |
| 1/3 trace | -206.833974 |
| Anisotropy | 49.435756 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 198 |
| Occupied orbitals beta | 192 |
| Secondary orbitals alpha | 1256 |
| Secondary orbitals beta | 1262 |
| Number of basis functions | 1454 |
Final results
| Total energy pbe0 | -6685.244582322 | Eh |
| D3 Dispersion correction | -0.124319268 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.061 | (expected value: 12.000) |
Report data
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