GENERAL INFO
| Title: | /Methyl_B3LYP 13_V_IV_5_OCH3_10_Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330345 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C10H30ClO15V5 |
| 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 | -1 |
| Multiplicity | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V2 | O12 | 2.038206 |
| V2 | O7 | 1.571927 |
| V2 | O21 | 2.003453 |
| V2 | O15 | 2.021124 |
| V2 | O13 | 2.019974 |
| V3 | O8 | 1.572269 |
| V3 | O13 | 2.022349 |
| V3 | O15 | 2.018513 |
| V3 | O18 | 1.994978 |
| V3 | O16 | 2.040594 |
| V4 | O17 | 2.025924 |
| V4 | O9 | 1.570701 |
| V4 | O19 | 2.036002 |
| V4 | O20 | 2.025083 |
| V4 | O14 | 1.997473 |
| V5 | O20 | 2.014459 |
| V5 | O18 | 2.007872 |
| V5 | O14 | 1.999901 |
| V5 | O10 | 1.570477 |
| V5 | O16 | 2.045983 |
| V6 | O12 | 2.037964 |
| V6 | O11 | 1.572141 |
| V6 | O21 | 2.003393 |
| V6 | O17 | 2.021784 |
| V6 | O19 | 2.009976 |
| O12 | C22 | 1.403756 |
| O13 | C26 | 1.399011 |
| O14 | C27 | 1.394868 |
| O15 | C33 | 1.404289 |
| O16 | C37 | 1.404522 |
| O17 | C38 | 1.404932 |
| O18 | C45 | 1.394799 |
| O19 | C46 | 1.396338 |
| O20 | C52 | 1.396992 |
| O21 | C53 | 1.398959 |
| C22 | H24 | 1.095913 |
| C22 | H23 | 1.095571 |
| C22 | H25 | 1.095805 |
| C26 | H31 | 1.096027 |
| C26 | H30 | 1.095922 |
| C26 | H28 | 1.095910 |
| C27 | H32 | 1.096373 |
| C27 | H60 | 1.095731 |
| C27 | H29 | 1.094421 |
| C33 | H35 | 1.095614 |
| C33 | H34 | 1.095542 |
| C33 | H36 | 1.095154 |
| C37 | H43 | 1.095754 |
| C37 | H39 | 1.095516 |
| C37 | H41 | 1.095793 |
| C38 | H40 | 1.095375 |
| C38 | H44 | 1.095080 |
| C38 | H42 | 1.095684 |
| C45 | H61 | 1.094734 |
| C45 | H47 | 1.096373 |
| C45 | H50 | 1.095608 |
| C46 | H49 | 1.096507 |
| C46 | H51 | 1.095323 |
| C46 | H48 | 1.096541 |
| C52 | H54 | 1.096320 |
| C52 | H56 | 1.096125 |
| C52 | H58 | 1.095057 |
| C53 | H59 | 1.095466 |
| C53 | H57 | 1.095087 |
| C53 | H55 | 1.094427 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1370.04 |
| volume | 3950.04 |
| SCREENING CHARGE: | |
| cosmo | 0.953780 |
| correction | 0.044566 |
| total | 0.998346 |
| ENERGIES [a.u.]: | |
| Total energy | -6708.2975446252149 |
| Total energy + OC corr. | -6708.3013191709 |
| Dielectric energy | -0.0711515737 |
| Diel. energy + OC corr. | -0.0749261193 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.376675 | -2.451417 | -0.074742 |
| y | 2.285109 | -2.598801 | -0.313693 |
| z | 6.548288 | -6.807803 | -0.259515 |
| μ [Debye] | 1.0521 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 5352.597816 | -5577.947920 | -225.350104 |
| yy | 5030.047451 | -5260.773903 | -230.726452 |
| zz | 2397.148079 | -2561.292304 | -164.144225 |
| xy | 2.620755 | -2.195557 | 0.425198 |
| xz | 4.038278 | -3.412785 | 0.625493 |
| yz | 3.027570 | -4.292689 | -1.265119 |
| 1/3 trace | -206.740260 |
| Anisotropy | 64.114324 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 174 |
| Occupied orbitals beta | 169 |
| Secondary orbitals alpha | 1043 |
| Secondary orbitals beta | 1048 |
| Number of basis functions | 1217 |
Final results
| Total energy b3-lyp | -6708.297544625 | Eh |
| D3 Dispersion correction | -0.137750331 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.799 | (expected value: 8.750) |
Report data
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