GENERAL INFO
| Title: | /Ethyl_Solvation 14_V_IV_6_OCH3_12_HOCH3_2_Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330379 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C28H72ClO20V6 |
| 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 | -1 |
| Multiplicity | 7 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V2 | O67 | 1.978263 |
| V2 | O8 | 1.576283 |
| V2 | O24 | 2.014825 |
| V2 | O17 | 1.931924 |
| V2 | O13 | 1.992181 |
| V3 | O56 | 1.570451 |
| V3 | O14 | 2.028024 |
| V3 | O18 | 1.998933 |
| V3 | O23 | 1.947555 |
| V3 | O16 | 1.975842 |
| V4 | O19 | 1.993390 |
| V4 | O21 | 1.971638 |
| V4 | O9 | 1.573662 |
| V4 | O15 | 2.021463 |
| V4 | O62 | 2.051803 |
| V5 | O22 | 1.950298 |
| V5 | O16 | 1.950372 |
| V5 | O10 | 1.574285 |
| V5 | O20 | 2.015766 |
| V5 | O18 | 2.007125 |
| V6 | O19 | 2.006836 |
| V6 | O23 | 1.983460 |
| V6 | O11 | 1.572245 |
| V6 | O14 | 2.028828 |
| V6 | O21 | 1.981341 |
| V7 | O12 | 1.571631 |
| V7 | O22 | 1.973384 |
| V7 | O20 | 2.000717 |
| V7 | O24 | 1.956947 |
| V7 | O13 | 1.988429 |
| O13 | C25 | 1.414089 |
| O14 | C57 | 1.423835 |
| O15 | H72 | 1.071930 |
| O15 | C28 | 1.417197 |
| O16 | C29 | 1.418214 |
| O17 | C33 | 1.400092 |
| O18 | C34 | 1.417397 |
| O19 | C39 | 1.411923 |
| O20 | C40 | 1.416987 |
| O21 | C45 | 1.405930 |
| O22 | C46 | 1.413088 |
| O23 | C50 | 1.405543 |
| O24 | C51 | 1.407918 |
| C25 | C94 | 1.512766 |
| C25 | H26 | 1.094350 |
| C25 | H27 | 1.094206 |
| C28 | H31 | 1.090635 |
| C28 | C74 | 1.511556 |
| C28 | H30 | 1.092779 |
| C29 | H32 | 1.091288 |
| C29 | H60 | 1.091857 |
| C29 | C110 | 1.509993 |
| C33 | C98 | 1.514253 |
| C33 | H37 | 1.101390 |
| C33 | H35 | 1.097805 |
| C34 | H36 | 1.096458 |
| C34 | C86 | 1.510776 |
| C34 | H38 | 1.095463 |
| C39 | H43 | 1.097201 |
| C39 | C78 | 1.513180 |
| C39 | H41 | 1.097244 |
| C40 | C114 | 1.510845 |
| C40 | H42 | 1.095809 |
| C40 | H44 | 1.095207 |
| C45 | C102 | 1.513044 |
| C45 | H48 | 1.092830 |
| C45 | H61 | 1.093404 |
| C46 | H49 | 1.090965 |
| C46 | H47 | 1.090679 |
| C46 | C90 | 1.511635 |
| C50 | H54 | 1.092925 |
| C50 | H52 | 1.093911 |
| C50 | C82 | 1.512704 |
| C51 | C118 | 1.513002 |
| C51 | H55 | 1.093166 |
| C51 | H53 | 1.096098 |
| C57 | H59 | 1.095620 |
| C57 | H58 | 1.094263 |
| C57 | C106 | 1.508878 |
| O62 | H73 | 1.071015 |
| O62 | C63 | 1.420383 |
| C63 | C66 | 1.509773 |
| C63 | H64 | 1.094576 |
| C63 | H65 | 1.093788 |
| C66 | H125 | 1.092688 |
| C66 | H127 | 1.093561 |
| C66 | H126 | 1.090611 |
| O67 | C68 | 1.403214 |
| C68 | C70 | 1.515386 |
| C68 | H71 | 1.099668 |
| C68 | H69 | 1.098400 |
| C70 | H124 | 1.093531 |
| C70 | H123 | 1.094284 |
| C70 | H122 | 1.091868 |
| C74 | H77 | 1.092485 |
| C74 | H75 | 1.092906 |
| C74 | H76 | 1.093819 |
| C78 | H79 | 1.094326 |
| C78 | H81 | 1.090331 |
| C78 | H80 | 1.090661 |
| C82 | H83 | 1.092628 |
| C82 | H84 | 1.093820 |
| C82 | H85 | 1.092618 |
| C86 | H89 | 1.091457 |
| C86 | H88 | 1.092375 |
| C86 | H87 | 1.093461 |
| C90 | H91 | 1.093898 |
| C90 | H93 | 1.091259 |
| C90 | H92 | 1.092645 |
| C94 | H95 | 1.091622 |
| C94 | H97 | 1.092055 |
| C94 | H96 | 1.093915 |
| C98 | H99 | 1.088583 |
| C98 | H100 | 1.094601 |
| C98 | H101 | 1.090108 |
| C102 | H105 | 1.094063 |
| C102 | H104 | 1.091210 |
| C102 | H103 | 1.091552 |
| C106 | H109 | 1.093918 |
| C106 | H108 | 1.089925 |
| C106 | H107 | 1.092340 |
| C110 | H112 | 1.091731 |
| C110 | H111 | 1.093734 |
| C110 | H113 | 1.092046 |
| C114 | H115 | 1.092641 |
| C114 | H117 | 1.093430 |
| C114 | H116 | 1.091707 |
| C118 | H120 | 1.093839 |
| C118 | H119 | 1.091932 |
| C118 | H121 | 1.092175 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2155.99 |
| volume | 7202.10 |
| SCREENING CHARGE: | |
| cosmo | 0.939635 |
| correction | 0.058431 |
| total | 0.998066 |
| ENERGIES [a.u.]: | |
| Total energy | -8737.1237836677301 |
| Total energy + OC corr. | -8737.1274311289 |
| Dielectric energy | -0.0615615864 |
| Diel. energy + OC corr. | -0.0652090476 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.256471 | 0.162079 | -0.094392 |
| y | -82.938416 | 82.286760 | -0.651657 |
| z | -65.828161 | 66.066506 | 0.238345 |
| μ [Debye] | 1.7799 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 15819.444164 | -16190.957789 | -371.513625 |
| yy | 14148.172547 | -14500.740189 | -352.567642 |
| zz | 7146.612939 | -7431.003125 | -284.390187 |
| xy | -380.491545 | 385.571546 | 5.080002 |
| xz | -273.399182 | 271.309683 | -2.089499 |
| yz | -275.429649 | 281.620132 | 6.190483 |
| 1/3 trace | -336.157151 |
| Anisotropy | 80.649167 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 281 |
| Occupied orbitals beta | 275 |
| Secondary orbitals alpha | 1946 |
| Secondary orbitals beta | 1952 |
| Number of basis functions | 2227 |
Final results
| Total energy pbe0 | -8737.123783668 | Eh |
| D3 Dispersion correction | -0.182510964 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.073 | (expected value: 12.000) |
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