GENERAL INFO
| Title: | /Propyl_B3LYP 10_V_IV_6_OCH3_12_HOCH3_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330316 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C42H100O20V6 |
| 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 | 7 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O14 | 1.971964 |
| V1 | O7 | 1.565812 |
| V1 | O16 | 1.997435 |
| V1 | O12 | 1.993136 |
| V1 | O23 | 1.976752 |
| V2 | O24 | 1.564644 |
| V2 | O145 | 1.930761 |
| V2 | O15 | 1.983321 |
| V2 | O146 | 2.069791 |
| V2 | O17 | 1.998053 |
| V3 | O14 | 1.966168 |
| V3 | O20 | 1.976260 |
| V3 | O8 | 1.566908 |
| V3 | O16 | 2.004584 |
| V3 | O18 | 1.990986 |
| V4 | O9 | 1.568464 |
| V4 | O15 | 1.953979 |
| V4 | O17 | 1.990050 |
| V4 | O21 | 1.985724 |
| V4 | O19 | 1.992511 |
| V5 | O10 | 1.575660 |
| V5 | O13 | 2.064754 |
| V5 | O22 | 1.906650 |
| V5 | O20 | 1.964994 |
| V5 | O18 | 1.993499 |
| V6 | O21 | 1.966749 |
| V6 | O11 | 1.569456 |
| V6 | O12 | 2.004104 |
| V6 | O23 | 1.960948 |
| V6 | O19 | 1.987859 |
| O12 | C75 | 1.422181 |
| O13 | H147 | 1.034320 |
| O13 | C115 | 1.422059 |
| O14 | C45 | 1.415895 |
| O15 | C95 | 1.415230 |
| O16 | C125 | 1.422467 |
| O17 | C65 | 1.415132 |
| O18 | C55 | 1.420092 |
| O19 | C135 | 1.419721 |
| O20 | C105 | 1.419512 |
| O21 | C25 | 1.417076 |
| O22 | C35 | 1.414482 |
| O23 | C85 | 1.415417 |
| C25 | H28 | 1.092269 |
| C25 | H27 | 1.093387 |
| C25 | C26 | 1.516700 |
| C26 | H30 | 1.095724 |
| C26 | C29 | 1.519011 |
| C26 | H31 | 1.095396 |
| C29 | H32 | 1.093590 |
| C29 | H33 | 1.091760 |
| C29 | H34 | 1.091707 |
| C35 | C36 | 1.515297 |
| C35 | H37 | 1.096455 |
| C35 | H38 | 1.095850 |
| C36 | C39 | 1.517765 |
| C36 | H41 | 1.096365 |
| C36 | H40 | 1.093048 |
| C39 | H43 | 1.094269 |
| C39 | H42 | 1.091789 |
| C39 | H44 | 1.091919 |
| C45 | H48 | 1.093180 |
| C45 | C46 | 1.515455 |
| C45 | H47 | 1.091113 |
| C46 | H51 | 1.095920 |
| C46 | C49 | 1.519053 |
| C46 | H50 | 1.095588 |
| C49 | H53 | 1.091640 |
| C49 | H52 | 1.091142 |
| C49 | H54 | 1.093423 |
| C55 | H58 | 1.096838 |
| C55 | C56 | 1.513389 |
| C55 | H57 | 1.095961 |
| C56 | H61 | 1.091925 |
| C56 | C59 | 1.519510 |
| C56 | H60 | 1.092394 |
| C59 | H62 | 1.091494 |
| C59 | H63 | 1.094457 |
| C59 | H64 | 1.093753 |
| C65 | H67 | 1.093726 |
| C65 | H68 | 1.097488 |
| C65 | C66 | 1.512646 |
| C66 | H70 | 1.093336 |
| C66 | C69 | 1.518846 |
| C66 | H71 | 1.092453 |
| C69 | H73 | 1.094670 |
| C69 | H74 | 1.093557 |
| C69 | H72 | 1.091298 |
| C75 | C76 | 1.513948 |
| C75 | H78 | 1.095220 |
| C75 | H77 | 1.094676 |
| C76 | C79 | 1.519821 |
| C76 | H81 | 1.092015 |
| C76 | H80 | 1.092194 |
| C79 | H84 | 1.094203 |
| C79 | H82 | 1.091430 |
| C79 | H83 | 1.093936 |
| C85 | C86 | 1.515506 |
| C85 | H87 | 1.092273 |
| C85 | H88 | 1.093868 |
| C86 | C89 | 1.518723 |
| C86 | H91 | 1.095779 |
| C86 | H90 | 1.095281 |
| C89 | H92 | 1.093477 |
| C89 | H93 | 1.091672 |
| C89 | H94 | 1.091537 |
| C95 | H97 | 1.093930 |
| C95 | C96 | 1.516718 |
| C95 | H98 | 1.092040 |
| C96 | H100 | 1.095991 |
| C96 | C99 | 1.518775 |
| C96 | H101 | 1.094491 |
| C99 | H102 | 1.093185 |
| C99 | H104 | 1.091298 |
| C99 | H103 | 1.091676 |
| C105 | H108 | 1.092172 |
| C105 | C106 | 1.515029 |
| C105 | H107 | 1.092952 |
| C106 | H110 | 1.095803 |
| C106 | C109 | 1.518215 |
| C106 | H111 | 1.095366 |
| C109 | H112 | 1.092303 |
| C109 | H113 | 1.092926 |
| C109 | H114 | 1.091789 |
| C115 | C116 | 1.513798 |
| C115 | H118 | 1.095650 |
| C115 | H117 | 1.091204 |
| C116 | H120 | 1.093160 |
| C116 | H121 | 1.095916 |
| C116 | C119 | 1.518447 |
| C119 | H123 | 1.091844 |
| C119 | H122 | 1.092765 |
| C119 | H124 | 1.091430 |
| C125 | H127 | 1.095200 |
| C125 | H128 | 1.094252 |
| C125 | C126 | 1.513323 |
| C126 | H131 | 1.092520 |
| C126 | C129 | 1.519719 |
| C126 | H130 | 1.091874 |
| C129 | H132 | 1.094358 |
| C129 | H133 | 1.091413 |
| C129 | H134 | 1.093854 |
| C135 | H137 | 1.096109 |
| C135 | C136 | 1.513482 |
| C135 | H138 | 1.096466 |
| C136 | H141 | 1.092597 |
| C136 | C139 | 1.519655 |
| C136 | H140 | 1.091941 |
| C139 | H144 | 1.091421 |
| C139 | H143 | 1.094206 |
| C139 | H142 | 1.093915 |
| O145 | C159 | 1.406242 |
| O146 | C149 | 1.424379 |
| O146 | H148 | 1.034468 |
| C149 | C150 | 1.510438 |
| C149 | H151 | 1.095222 |
| C149 | H152 | 1.093084 |
| C150 | C153 | 1.519185 |
| C150 | H154 | 1.092573 |
| C150 | H155 | 1.092822 |
| C153 | H157 | 1.091151 |
| C153 | H156 | 1.093779 |
| C153 | H158 | 1.093723 |
| C159 | H162 | 1.095892 |
| C159 | C160 | 1.516975 |
| C159 | H161 | 1.101210 |
| C160 | C163 | 1.518748 |
| C160 | H165 | 1.093465 |
| C160 | H164 | 1.094371 |
| C163 | H167 | 1.091556 |
| C163 | H168 | 1.093795 |
| C163 | H166 | 1.094213 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2778.56 |
| volume | 9238.79 |
| SCREENING CHARGE: | |
| cosmo | -0.068095 |
| correction | 0.066739 |
| total | -0.001356 |
| ENERGIES [a.u.]: | |
| Total energy | -8829.6116792026805 |
| Total energy + OC corr. | -8829.6113966099 |
| Dielectric energy | -0.0240866992 |
| Diel. energy + OC corr. | -0.0238041065 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.670958 | -40.258671 | 1.412287 |
| y | 10.594922 | -10.707317 | -0.112395 |
| z | 16.659208 | -16.778286 | -0.119078 |
| μ [Debye] | 3.6137 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 23924.322437 | -24297.485785 | -373.163348 |
| yy | 21344.037939 | -21744.282666 | -400.244727 |
| zz | 10618.944786 | -10949.779251 | -330.834464 |
| xy | 47.994645 | -54.072600 | -6.077955 |
| xz | -130.665958 | 131.816597 | 1.150638 |
| yz | 138.313361 | -137.684824 | 0.628537 |
| 1/3 trace | -368.080846 |
| Anisotropy | 61.542195 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 328 |
| Occupied orbitals beta | 322 |
| Secondary orbitals alpha | 2464 |
| Secondary orbitals beta | 2470 |
| Number of basis functions | 2792 |
Final results
| Total energy b3-lyp | -8829.611679203 | Eh |
| D3 Dispersion correction | -0.349065118 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.057 | (expected value: 12.000) |
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