GENERAL INFO
| Title: | /Propyl_Solvation 08_V_IV_5_OCH3_10_HOCH3_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330370 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C36H86O17V5 |
| 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 | -0 |
| Multiplicity | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O20 | 1.974593 |
| V1 | O14 | 1.980163 |
| V1 | O11 | 1.988708 |
| V1 | O6 | 1.568040 |
| V1 | O12 | 1.974758 |
| V2 | O17 | 1.966800 |
| V2 | O7 | 1.570120 |
| V2 | O15 | 1.985914 |
| V2 | O12 | 1.956510 |
| V2 | O14 | 2.003244 |
| V3 | O16 | 1.976494 |
| V3 | O8 | 1.567294 |
| V3 | O18 | 1.978030 |
| V3 | O121 | 1.936696 |
| V3 | O122 | 2.044520 |
| V4 | O13 | 2.084272 |
| V4 | O9 | 1.571057 |
| V4 | O19 | 1.905650 |
| V4 | O17 | 1.977756 |
| V4 | O15 | 1.988287 |
| V5 | O10 | 1.565687 |
| V5 | O11 | 1.992810 |
| V5 | O20 | 1.980731 |
| V5 | O16 | 1.987032 |
| V5 | O18 | 1.972297 |
| O11 | C71 | 1.418935 |
| O12 | C81 | 1.414975 |
| O13 | H143 | 1.031965 |
| O13 | C51 | 1.428493 |
| O14 | C41 | 1.418028 |
| O15 | C91 | 1.417346 |
| O16 | C61 | 1.412699 |
| O17 | C31 | 1.419835 |
| O18 | C111 | 1.412692 |
| O19 | C101 | 1.409009 |
| O20 | C21 | 1.414967 |
| C21 | H23 | 1.092535 |
| C21 | H24 | 1.095723 |
| C21 | C22 | 1.514814 |
| C22 | H27 | 1.095890 |
| C22 | H26 | 1.094961 |
| C22 | C25 | 1.517750 |
| C25 | H30 | 1.090094 |
| C25 | H29 | 1.093501 |
| C25 | H28 | 1.091546 |
| C31 | C32 | 1.514820 |
| C31 | H33 | 1.093487 |
| C31 | H34 | 1.093400 |
| C32 | H37 | 1.095404 |
| C32 | H36 | 1.095648 |
| C32 | C35 | 1.518293 |
| C35 | H40 | 1.093421 |
| C35 | H39 | 1.092032 |
| C35 | H38 | 1.091714 |
| C41 | C42 | 1.513953 |
| C41 | H44 | 1.095684 |
| C41 | H43 | 1.095731 |
| C42 | H46 | 1.093562 |
| C42 | C45 | 1.519238 |
| C42 | H47 | 1.092659 |
| C45 | H50 | 1.091457 |
| C45 | H48 | 1.093799 |
| C45 | H49 | 1.094115 |
| C51 | H53 | 1.090169 |
| C51 | C52 | 1.513822 |
| C51 | H54 | 1.096031 |
| C52 | H57 | 1.095753 |
| C52 | H56 | 1.094916 |
| C52 | C55 | 1.518638 |
| C55 | H60 | 1.091094 |
| C55 | H58 | 1.092183 |
| C55 | H59 | 1.092052 |
| C61 | C62 | 1.516509 |
| C61 | H63 | 1.091602 |
| C61 | H64 | 1.092912 |
| C62 | H67 | 1.096290 |
| C62 | C65 | 1.518770 |
| C62 | H66 | 1.095664 |
| C65 | H70 | 1.090593 |
| C65 | H69 | 1.093827 |
| C65 | H68 | 1.091840 |
| C71 | H73 | 1.096481 |
| C71 | H74 | 1.095639 |
| C71 | C72 | 1.512922 |
| C72 | C75 | 1.519268 |
| C72 | H76 | 1.093254 |
| C72 | H77 | 1.093462 |
| C75 | H78 | 1.093870 |
| C75 | H80 | 1.093924 |
| C75 | H79 | 1.091392 |
| C81 | C82 | 1.514629 |
| C81 | H83 | 1.092384 |
| C81 | H84 | 1.093351 |
| C82 | H87 | 1.095535 |
| C82 | C85 | 1.518881 |
| C82 | H86 | 1.095581 |
| C85 | H90 | 1.091751 |
| C85 | H89 | 1.093928 |
| C85 | H88 | 1.091539 |
| C91 | C92 | 1.513917 |
| C91 | H93 | 1.096324 |
| C91 | H94 | 1.097503 |
| C92 | C95 | 1.519573 |
| C92 | H97 | 1.092464 |
| C92 | H96 | 1.091995 |
| C95 | H100 | 1.094028 |
| C95 | H98 | 1.094252 |
| C95 | H99 | 1.091485 |
| C101 | C102 | 1.515739 |
| C101 | H104 | 1.095062 |
| C101 | H103 | 1.098455 |
| C102 | H106 | 1.095039 |
| C102 | C105 | 1.518177 |
| C102 | H107 | 1.095421 |
| C105 | H110 | 1.093776 |
| C105 | H109 | 1.094052 |
| C105 | H108 | 1.091464 |
| C111 | H114 | 1.092738 |
| C111 | C112 | 1.513246 |
| C111 | H113 | 1.094371 |
| C112 | H116 | 1.095077 |
| C112 | C115 | 1.518301 |
| C112 | H117 | 1.094726 |
| C115 | H118 | 1.093924 |
| C115 | H120 | 1.091349 |
| C115 | H119 | 1.094298 |
| O121 | C133 | 1.404049 |
| O122 | H144 | 1.046116 |
| O122 | C123 | 1.427023 |
| C123 | H126 | 1.092294 |
| C123 | H125 | 1.095453 |
| C123 | C124 | 1.509524 |
| C124 | C127 | 1.518341 |
| C124 | H129 | 1.095169 |
| C124 | H128 | 1.093484 |
| C127 | H132 | 1.091141 |
| C127 | H130 | 1.091582 |
| C127 | H131 | 1.094307 |
| C133 | H135 | 1.099931 |
| C133 | C134 | 1.517406 |
| C133 | H136 | 1.098852 |
| C134 | H138 | 1.094782 |
| C134 | C137 | 1.518851 |
| C134 | H139 | 1.093793 |
| C137 | H141 | 1.093551 |
| C137 | H140 | 1.091576 |
| C137 | H142 | 1.094055 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2433.81 |
| volume | 7773.11 |
| SCREENING CHARGE: | |
| cosmo | -0.061182 |
| correction | 0.060077 |
| total | -0.001105 |
| ENERGIES [a.u.]: | |
| Total energy | -7420.4240547549998 |
| Total energy + OC corr. | -7420.4238017487 |
| Dielectric energy | -0.0220574884 |
| Diel. energy + OC corr. | -0.0218044821 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.400171 | -6.037285 | 1.362886 |
| y | -47.007730 | 47.672801 | 0.665071 |
| z | -19.020555 | 18.627260 | -0.393295 |
| μ [Debye] | 3.9821 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 17802.506286 | -18108.438836 | -305.932551 |
| yy | 14509.335770 | -14844.789182 | -335.453411 |
| zz | 8928.289339 | -9206.762179 | -278.472840 |
| xy | -298.650725 | 306.914029 | 8.263304 |
| xz | 25.705582 | -27.002849 | -1.297267 |
| yz | -294.377440 | 305.203324 | 10.825884 |
| 1/3 trace | -306.619601 |
| Anisotropy | 54.750761 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 279 |
| Occupied orbitals beta | 274 |
| Secondary orbitals alpha | 2105 |
| Secondary orbitals beta | 2110 |
| Number of basis functions | 2384 |
Final results
| Total energy pbe0 | -7420.424054755 | Eh |
| D3 Dispersion correction | -0.185322223 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.810 | (expected value: 8.750) |
Report data
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