GENERAL INFO
| Title: | /Propyl_B3LYP 14_V_IV_6_OCH3_12_HOCH3_2_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330309 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C42H100FO20V6 |
| 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 | 7 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O7 | 1.571109 |
| V1 | O16 | 2.003378 |
| V1 | O14 | 1.966689 |
| V1 | O23 | 1.955054 |
| V1 | O12 | 1.999512 |
| V2 | O15 | 2.018164 |
| V2 | O24 | 1.582761 |
| V2 | F169 | 2.078945 |
| V2 | O17 | 2.000847 |
| V2 | O146 | 2.063255 |
| V2 | O145 | 2.031224 |
| V3 | O18 | 1.975170 |
| V3 | O14 | 1.966919 |
| V3 | O8 | 1.573765 |
| V3 | O16 | 2.010676 |
| V3 | O20 | 1.951416 |
| V4 | O15 | 1.999209 |
| V4 | F169 | 2.135873 |
| V4 | O17 | 2.060037 |
| V4 | O9 | 1.582600 |
| V4 | O19 | 1.998084 |
| V4 | O21 | 2.008917 |
| V5 | O20 | 1.990469 |
| V5 | O10 | 1.579593 |
| V5 | O22 | 1.907397 |
| V5 | O13 | 1.968875 |
| V5 | O18 | 2.045759 |
| V6 | O19 | 1.982989 |
| V6 | O11 | 1.573886 |
| V6 | O23 | 1.979102 |
| V6 | O12 | 2.013050 |
| V6 | O21 | 1.936525 |
| O12 | C75 | 1.414906 |
| O13 | C115 | 1.408484 |
| O14 | C45 | 1.413175 |
| O15 | C95 | 1.395721 |
| O16 | C125 | 1.414782 |
| O17 | C65 | 1.399665 |
| O18 | C55 | 1.410899 |
| O19 | C135 | 1.406907 |
| O20 | C105 | 1.408931 |
| O21 | C25 | 1.404483 |
| O22 | C35 | 1.400430 |
| O23 | C85 | 1.411434 |
| C25 | H28 | 1.093844 |
| C25 | C26 | 1.518028 |
| C25 | H27 | 1.095430 |
| C26 | H30 | 1.094453 |
| C26 | H31 | 1.096682 |
| C26 | C29 | 1.519010 |
| C29 | H32 | 1.092860 |
| C29 | H34 | 1.091926 |
| C29 | H33 | 1.094609 |
| C35 | H38 | 1.101872 |
| C35 | C36 | 1.516417 |
| C35 | H37 | 1.093974 |
| C36 | C39 | 1.517957 |
| C36 | H40 | 1.093390 |
| C36 | H41 | 1.093081 |
| C39 | H44 | 1.094663 |
| C39 | H43 | 1.094678 |
| C39 | H42 | 1.091317 |
| C45 | H48 | 1.092700 |
| C45 | H47 | 1.092756 |
| C45 | C46 | 1.516198 |
| C46 | H51 | 1.096346 |
| C46 | C49 | 1.518949 |
| C46 | H50 | 1.095524 |
| C49 | H54 | 1.091302 |
| C49 | H52 | 1.092457 |
| C49 | H53 | 1.093661 |
| C55 | C56 | 1.515941 |
| C55 | H57 | 1.097837 |
| C55 | H58 | 1.099233 |
| C56 | H60 | 1.092328 |
| C56 | C59 | 1.519444 |
| C56 | H61 | 1.091728 |
| C59 | H62 | 1.092354 |
| C59 | H64 | 1.094362 |
| C59 | H63 | 1.094982 |
| C65 | H68 | 1.100427 |
| C65 | C66 | 1.517246 |
| C65 | H67 | 1.099730 |
| C66 | C69 | 1.518889 |
| C66 | H71 | 1.093307 |
| C66 | H70 | 1.091890 |
| C69 | H73 | 1.094963 |
| C69 | H72 | 1.092698 |
| C69 | H74 | 1.094752 |
| C75 | H78 | 1.095083 |
| C75 | C76 | 1.515321 |
| C75 | H77 | 1.096702 |
| C76 | H81 | 1.092543 |
| C76 | C79 | 1.519707 |
| C76 | H80 | 1.091842 |
| C79 | H82 | 1.094356 |
| C79 | H83 | 1.094805 |
| C79 | H84 | 1.092213 |
| C85 | H87 | 1.089642 |
| C85 | C86 | 1.516734 |
| C85 | H88 | 1.092274 |
| C86 | H91 | 1.095513 |
| C86 | H90 | 1.096684 |
| C86 | C89 | 1.519183 |
| C89 | H93 | 1.092606 |
| C89 | H94 | 1.091144 |
| C89 | H92 | 1.093877 |
| C95 | H98 | 1.104322 |
| C95 | C96 | 1.515872 |
| C95 | H97 | 1.098106 |
| C96 | H101 | 1.093032 |
| C96 | H100 | 1.092360 |
| C96 | C99 | 1.518627 |
| C99 | H102 | 1.092496 |
| C99 | H104 | 1.094300 |
| C99 | H103 | 1.094803 |
| C105 | H108 | 1.092575 |
| C105 | C106 | 1.513313 |
| C105 | H107 | 1.094842 |
| C106 | C109 | 1.518487 |
| C106 | H111 | 1.094860 |
| C106 | H110 | 1.095679 |
| C109 | H113 | 1.093942 |
| C109 | H112 | 1.092086 |
| C109 | H114 | 1.094361 |
| C115 | H118 | 1.098305 |
| C115 | H117 | 1.099194 |
| C115 | C116 | 1.518131 |
| C116 | H120 | 1.093698 |
| C116 | H121 | 1.096762 |
| C116 | C119 | 1.518832 |
| C119 | H123 | 1.093221 |
| C119 | H122 | 1.091906 |
| C119 | H124 | 1.094809 |
| C125 | H127 | 1.096985 |
| C125 | H128 | 1.096768 |
| C125 | C126 | 1.514635 |
| C126 | H130 | 1.091731 |
| C126 | H131 | 1.092486 |
| C126 | C129 | 1.519472 |
| C129 | H132 | 1.094302 |
| C129 | H134 | 1.092119 |
| C129 | H133 | 1.094825 |
| C135 | H138 | 1.096809 |
| C135 | H137 | 1.097032 |
| C135 | C136 | 1.515573 |
| C136 | H140 | 1.092835 |
| C136 | H141 | 1.093227 |
| C136 | C139 | 1.519045 |
| C139 | H142 | 1.092334 |
| C139 | H143 | 1.094824 |
| C139 | H144 | 1.094801 |
| O145 | H147 | 1.052895 |
| O145 | C159 | 1.410671 |
| O146 | C149 | 1.418751 |
| O146 | H148 | 1.037345 |
| C149 | H151 | 1.097326 |
| C149 | C150 | 1.512420 |
| C149 | H152 | 1.096208 |
| C150 | H155 | 1.092519 |
| C150 | H154 | 1.096552 |
| C150 | C153 | 1.517490 |
| C153 | H156 | 1.090043 |
| C153 | H158 | 1.092566 |
| C153 | H157 | 1.094452 |
| C159 | H161 | 1.095273 |
| C159 | C160 | 1.514391 |
| C159 | H162 | 1.098285 |
| C160 | H164 | 1.091053 |
| C160 | C163 | 1.517879 |
| C160 | H165 | 1.091753 |
| C163 | H167 | 1.094693 |
| C163 | H168 | 1.092159 |
| C163 | H166 | 1.095132 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2713.58 |
| volume | 9133.83 |
| SCREENING CHARGE: | |
| cosmo | 0.926802 |
| correction | 0.071253 |
| total | 0.998054 |
| ENERGIES [a.u.]: | |
| Total energy | -8929.6264975501508 |
| Total energy + OC corr. | -8929.6303997405 |
| Dielectric energy | -0.0553182425 |
| Diel. energy + OC corr. | -0.0592204329 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -79.582881 | 79.268880 | -0.314001 |
| y | -1.069909 | 0.454019 | -0.615889 |
| z | 11.932614 | -11.890472 | 0.042142 |
| μ [Debye] | 1.7604 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 24591.067667 | -25035.842446 | -444.774779 |
| yy | 20012.537940 | -20438.222841 | -425.684901 |
| zz | 11090.093634 | -11448.646925 | -358.553290 |
| xy | 1548.757550 | -1545.029557 | 3.727993 |
| xz | -510.532270 | 511.420512 | 0.888242 |
| yz | 55.694739 | -54.835757 | 0.858982 |
| 1/3 trace | -409.670990 |
| Anisotropy | 78.732999 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 333 |
| Occupied orbitals beta | 327 |
| Secondary orbitals alpha | 2490 |
| Secondary orbitals beta | 2496 |
| Number of basis functions | 2823 |
Final results
| Total energy b3-lyp | -8929.626497550 | Eh |
| D3 Dispersion correction | -0.353730653 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.058 | (expected value: 12.000) |
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