GENERAL INFO
| Title: | /Propyl_Solvation 14_V_IV_6_OCH3_12_HOCH3_2_Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330362 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C42H100ClO20V6 |
| 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 |
|---|---|---|
| V1 | O14 | 1.967846 |
| V1 | O7 | 1.570219 |
| V1 | O16 | 2.002534 |
| V1 | O23 | 1.964762 |
| V1 | O12 | 1.996314 |
| V2 | O145 | 2.018641 |
| V2 | O15 | 1.998166 |
| V2 | O24 | 1.574637 |
| V2 | O17 | 1.982679 |
| V2 | O146 | 2.038807 |
| V3 | O14 | 1.960412 |
| V3 | O16 | 2.004093 |
| V3 | O8 | 1.573792 |
| V3 | O18 | 1.994329 |
| V3 | O20 | 1.950400 |
| V4 | O15 | 1.987320 |
| V4 | O9 | 1.573748 |
| V4 | O17 | 2.001930 |
| V4 | O19 | 1.984344 |
| V4 | O21 | 1.994714 |
| V5 | O13 | 1.977473 |
| V5 | O10 | 1.576674 |
| V5 | O20 | 1.981302 |
| V5 | O22 | 1.932417 |
| V5 | O18 | 2.036763 |
| V6 | O19 | 1.985381 |
| V6 | O23 | 1.967362 |
| V6 | O11 | 1.575011 |
| V6 | O12 | 1.997832 |
| V6 | O21 | 1.957460 |
| O12 | C75 | 1.413531 |
| O13 | C115 | 1.406195 |
| O14 | C45 | 1.410663 |
| O15 | C95 | 1.404379 |
| O16 | C125 | 1.414255 |
| O17 | C65 | 1.401329 |
| O18 | C55 | 1.412072 |
| O19 | C135 | 1.406891 |
| O20 | C105 | 1.405984 |
| O21 | C25 | 1.408691 |
| O22 | C35 | 1.404215 |
| O23 | C85 | 1.410574 |
| C25 | C26 | 1.517663 |
| C25 | H27 | 1.093718 |
| C25 | H28 | 1.092835 |
| C26 | H31 | 1.096532 |
| C26 | H30 | 1.095173 |
| C26 | C29 | 1.519430 |
| C29 | H34 | 1.093879 |
| C29 | H32 | 1.092379 |
| C29 | H33 | 1.092789 |
| C35 | C36 | 1.516595 |
| C35 | H38 | 1.102188 |
| C35 | H37 | 1.093446 |
| C36 | C39 | 1.517011 |
| C36 | H40 | 1.091445 |
| C36 | H41 | 1.093523 |
| C39 | H43 | 1.095006 |
| C39 | H44 | 1.094805 |
| C39 | H42 | 1.092845 |
| C45 | C46 | 1.517021 |
| C45 | H47 | 1.092880 |
| C45 | H48 | 1.093653 |
| C46 | H51 | 1.096519 |
| C46 | H50 | 1.095329 |
| C46 | C49 | 1.519236 |
| C49 | H52 | 1.091517 |
| C49 | H53 | 1.092606 |
| C49 | H54 | 1.093652 |
| C55 | C56 | 1.516542 |
| C55 | H58 | 1.098557 |
| C55 | H57 | 1.097172 |
| C56 | C59 | 1.519680 |
| C56 | H61 | 1.091053 |
| C56 | H60 | 1.092348 |
| C59 | H62 | 1.092388 |
| C59 | H64 | 1.094512 |
| C59 | H63 | 1.095047 |
| C65 | C66 | 1.515819 |
| C65 | H67 | 1.095919 |
| C65 | H68 | 1.098305 |
| C66 | C69 | 1.518761 |
| C66 | H71 | 1.093565 |
| C66 | H70 | 1.093648 |
| C69 | H73 | 1.094824 |
| C69 | H72 | 1.092403 |
| C69 | H74 | 1.094385 |
| C75 | H78 | 1.095437 |
| C75 | C76 | 1.514854 |
| C75 | H77 | 1.097077 |
| C76 | H81 | 1.092689 |
| C76 | C79 | 1.519562 |
| C76 | H80 | 1.091692 |
| C79 | H84 | 1.094370 |
| C79 | H83 | 1.092289 |
| C79 | H82 | 1.094844 |
| C85 | C86 | 1.517068 |
| C85 | H87 | 1.092571 |
| C85 | H88 | 1.092741 |
| C86 | C89 | 1.519451 |
| C86 | H91 | 1.096583 |
| C86 | H90 | 1.095578 |
| C89 | H94 | 1.092095 |
| C89 | H93 | 1.093585 |
| C89 | H92 | 1.092663 |
| C95 | C96 | 1.515462 |
| C95 | H98 | 1.098645 |
| C95 | H97 | 1.096944 |
| C96 | H100 | 1.092967 |
| C96 | C99 | 1.518878 |
| C96 | H101 | 1.092660 |
| C99 | H104 | 1.092401 |
| C99 | H103 | 1.094392 |
| C99 | H102 | 1.094836 |
| C105 | H108 | 1.091674 |
| C105 | C106 | 1.514042 |
| C105 | H107 | 1.094000 |
| C106 | C109 | 1.518586 |
| C106 | H111 | 1.094753 |
| C106 | H110 | 1.095497 |
| C109 | H114 | 1.094069 |
| C109 | H113 | 1.092207 |
| C109 | H112 | 1.094398 |
| C115 | H117 | 1.100048 |
| C115 | H118 | 1.097785 |
| C115 | C116 | 1.518530 |
| C116 | H120 | 1.093723 |
| C116 | H121 | 1.096926 |
| C116 | C119 | 1.518349 |
| C119 | H122 | 1.091431 |
| C119 | H123 | 1.093190 |
| C119 | H124 | 1.094844 |
| C125 | H127 | 1.096927 |
| C125 | H128 | 1.095548 |
| C125 | C126 | 1.514640 |
| C126 | H131 | 1.092823 |
| C126 | C129 | 1.519545 |
| C126 | H130 | 1.091496 |
| C129 | H132 | 1.094395 |
| C129 | H134 | 1.092243 |
| C129 | H133 | 1.094846 |
| C135 | C136 | 1.515575 |
| C135 | H137 | 1.097234 |
| C135 | H138 | 1.096680 |
| C136 | H140 | 1.092611 |
| C136 | H141 | 1.092865 |
| C136 | C139 | 1.519099 |
| C139 | H142 | 1.094598 |
| C139 | H144 | 1.092337 |
| C139 | H143 | 1.094791 |
| O145 | C159 | 1.412967 |
| O145 | H147 | 1.070281 |
| O146 | C149 | 1.413014 |
| O146 | H148 | 1.071960 |
| C149 | C150 | 1.514237 |
| C149 | H151 | 1.094024 |
| C149 | H152 | 1.097400 |
| C150 | H154 | 1.093101 |
| C150 | C153 | 1.519029 |
| C150 | H155 | 1.092160 |
| C153 | H157 | 1.094040 |
| C153 | H158 | 1.092264 |
| C153 | H156 | 1.094652 |
| C159 | H162 | 1.097442 |
| C159 | H161 | 1.096307 |
| C159 | C160 | 1.514996 |
| C160 | H164 | 1.090454 |
| C160 | H165 | 1.089363 |
| C160 | C163 | 1.517157 |
| C163 | H166 | 1.095048 |
| C163 | H168 | 1.092786 |
| C163 | H167 | 1.094935 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2722.85 |
| volume | 9163.62 |
| SCREENING CHARGE: | |
| cosmo | 0.931024 |
| correction | 0.067186 |
| total | 0.998210 |
| ENERGIES [a.u.]: | |
| Total energy | -9287.0538824586838 |
| Total energy + OC corr. | -9287.0574265739 |
| Dielectric energy | -0.0560973089 |
| Diel. energy + OC corr. | -0.0596414241 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.518639 | 44.040705 | 0.522065 |
| y | -1.217403 | 1.805640 | 0.588237 |
| z | -6.104255 | 6.084746 | -0.019509 |
| μ [Debye] | 1.9997 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 23332.891864 | -23774.741210 | -441.849346 |
| yy | 20857.382341 | -21279.509059 | -422.126718 |
| zz | 11627.650091 | -11988.749746 | -361.099655 |
| xy | 452.973721 | -447.294102 | 5.679619 |
| xz | -419.180039 | 421.448185 | 2.268145 |
| yz | 206.589175 | -207.964436 | -1.375261 |
| 1/3 trace | -408.358573 |
| Anisotropy | 73.720962 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 337 |
| Occupied orbitals beta | 331 |
| Secondary orbitals alpha | 2492 |
| Secondary orbitals beta | 2498 |
| Number of basis functions | 2829 |
Final results
| Total energy pbe0 | -9287.053882459 | Eh |
| D3 Dispersion correction | -0.231151827 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.075 | (expected value: 12.000) |
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