GENERAL INFO
| Title: | /Ethyl_B3LYP 05_V_IV_3_OCH3_6_HOCH3_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330335 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C16H42O11V3 |
| Calculation type: | Single point |
| Method(s): | U-DFT (b3-lyp, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -0 |
| Multiplicity | 4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O4 | 1.579920 |
| V1 | O9 | 1.961007 |
| V1 | O10 | 1.967686 |
| V1 | O14 | 1.859884 |
| V1 | O7 | 2.146289 |
| V2 | O12 | 1.969653 |
| V2 | O11 | 1.991896 |
| V2 | O9 | 1.969527 |
| V2 | O5 | 1.567471 |
| V2 | O10 | 1.992220 |
| V3 | O6 | 1.579956 |
| V3 | O12 | 1.961930 |
| V3 | O11 | 1.967973 |
| V3 | O13 | 1.859098 |
| V3 | O8 | 2.146433 |
| O7 | C15 | 1.434197 |
| O7 | H40 | 0.973944 |
| O8 | H39 | 0.973848 |
| O8 | C36 | 1.434225 |
| O9 | C18 | 1.415183 |
| O10 | C21 | 1.419002 |
| O11 | C24 | 1.419001 |
| O12 | C27 | 1.415216 |
| O13 | C30 | 1.396655 |
| O14 | C31 | 1.396667 |
| C15 | C69 | 1.507711 |
| C15 | H16 | 1.090707 |
| C15 | H17 | 1.094650 |
| C18 | C53 | 1.510190 |
| C18 | H20 | 1.092995 |
| C18 | H19 | 1.093033 |
| C21 | H22 | 1.095586 |
| C21 | C49 | 1.510518 |
| C21 | H23 | 1.096535 |
| C24 | H25 | 1.096535 |
| C24 | H26 | 1.095593 |
| C24 | C41 | 1.510510 |
| C27 | H29 | 1.093010 |
| C27 | C45 | 1.510147 |
| C27 | H28 | 1.093019 |
| C30 | H34 | 1.098714 |
| C30 | H32 | 1.098032 |
| C30 | C57 | 1.515376 |
| C31 | H33 | 1.098683 |
| C31 | H35 | 1.098022 |
| C31 | C61 | 1.515489 |
| C36 | H38 | 1.094688 |
| C36 | H37 | 1.090701 |
| C36 | C65 | 1.507688 |
| C41 | H44 | 1.093106 |
| C41 | H42 | 1.090706 |
| C41 | H43 | 1.091073 |
| C45 | H48 | 1.092741 |
| C45 | H47 | 1.092471 |
| C45 | H46 | 1.092932 |
| C49 | H51 | 1.091059 |
| C49 | H52 | 1.093094 |
| C49 | H50 | 1.090777 |
| C53 | H54 | 1.092939 |
| C53 | H55 | 1.092492 |
| C53 | H56 | 1.092736 |
| C57 | H60 | 1.092596 |
| C57 | H59 | 1.092265 |
| C57 | H58 | 1.093670 |
| C61 | H62 | 1.092640 |
| C61 | H64 | 1.092425 |
| C61 | H63 | 1.093636 |
| C65 | H68 | 1.092231 |
| C65 | H67 | 1.093589 |
| C65 | H66 | 1.090500 |
| C69 | H72 | 1.092235 |
| C69 | H71 | 1.093590 |
| C69 | H70 | 1.090485 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1494.88 |
| volume | 4068.53 |
| SCREENING CHARGE: | |
| cosmo | -0.051409 |
| correction | 0.050519 |
| total | -0.000890 |
| ENERGIES [a.u.]: | |
| Total energy | -4294.6884884469646 |
| Total energy + OC corr. | -4294.6884422657 |
| Dielectric energy | -0.0218229850 |
| Diel. energy + OC corr. | -0.0217768037 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.985687 | -5.967439 | 0.018249 |
| y | 12.982569 | -15.516767 | -2.534198 |
| z | 14.982383 | -15.112951 | -0.130568 |
| μ [Debye] | 6.4500 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 8031.063677 | -8191.549740 | -160.486064 |
| yy | 2992.119678 | -3155.313363 | -163.193685 |
| zz | 2843.277280 | -2989.467006 | -146.189725 |
| xy | 19.813323 | -19.010027 | 0.803296 |
| xz | 0.560436 | -17.882488 | -17.322053 |
| yz | 4.655551 | -5.673308 | -1.017757 |
| 1/3 trace | -156.623158 |
| Anisotropy | 33.994550 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 149 |
| Occupied orbitals beta | 146 |
| Secondary orbitals alpha | 1075 |
| Secondary orbitals beta | 1078 |
| Number of basis functions | 1224 |
Final results
| Total energy b3-lyp | -4294.688488447 | Eh |
| D3 Dispersion correction | -0.124621190 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.778 | (expected value: 3.750) |
Report data
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