GENERAL INFO
| Title: | /Ethyl_Solvation 14_V_IV_6_OCH3_12_HOCH3_2_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330378 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C28H72FO20V6 |
| 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 |
|---|---|---|
| F1 | V3 | 2.127234 |
| F1 | V5 | 2.089688 |
| V2 | O67 | 2.047775 |
| V2 | O8 | 1.572333 |
| V2 | O24 | 1.951168 |
| V2 | O13 | 1.976400 |
| V2 | O17 | 1.954837 |
| V3 | O23 | 2.013321 |
| V3 | O56 | 1.584104 |
| V3 | O14 | 1.989806 |
| V3 | O16 | 2.016742 |
| V3 | O18 | 2.026432 |
| V4 | O62 | 2.094736 |
| V4 | O15 | 1.907743 |
| V4 | O9 | 1.580761 |
| V4 | O21 | 1.954333 |
| V4 | O19 | 1.978334 |
| V5 | O16 | 2.015988 |
| V5 | O20 | 2.007996 |
| V5 | O18 | 2.056160 |
| V5 | O10 | 1.586346 |
| V5 | O22 | 2.019409 |
| V6 | O11 | 1.574607 |
| V6 | O21 | 1.991958 |
| V6 | O14 | 1.966170 |
| V6 | O23 | 1.927736 |
| V6 | O19 | 2.014403 |
| V7 | O12 | 1.572454 |
| V7 | O24 | 1.995902 |
| V7 | O13 | 2.015530 |
| V7 | O22 | 1.933811 |
| V7 | O20 | 1.976386 |
| O13 | C25 | 1.413584 |
| O14 | C57 | 1.402516 |
| O15 | C28 | 1.418063 |
| O16 | C29 | 1.399898 |
| O17 | C33 | 1.402558 |
| O18 | C34 | 1.408211 |
| O19 | C39 | 1.412521 |
| O20 | C40 | 1.407824 |
| O21 | C45 | 1.423735 |
| O22 | C46 | 1.402661 |
| O23 | C50 | 1.403831 |
| O24 | C51 | 1.410422 |
| C25 | H27 | 1.095634 |
| C25 | H26 | 1.093570 |
| C25 | C94 | 1.513007 |
| C28 | H31 | 1.099064 |
| C28 | H30 | 1.092999 |
| C28 | C74 | 1.508462 |
| C29 | C110 | 1.514410 |
| C29 | H60 | 1.098924 |
| C29 | H32 | 1.099370 |
| C33 | H35 | 1.100025 |
| C33 | C98 | 1.516119 |
| C33 | H37 | 1.096442 |
| C34 | H38 | 1.095180 |
| C34 | H36 | 1.097345 |
| C34 | C86 | 1.513155 |
| C39 | H41 | 1.096244 |
| C39 | C78 | 1.513278 |
| C39 | H43 | 1.098073 |
| C40 | H44 | 1.096097 |
| C40 | C114 | 1.513642 |
| C40 | H42 | 1.096276 |
| C45 | C102 | 1.509088 |
| C45 | H48 | 1.092635 |
| C45 | H61 | 1.090766 |
| C46 | H47 | 1.092812 |
| C46 | C90 | 1.512165 |
| C46 | H49 | 1.093579 |
| C50 | H52 | 1.094983 |
| C50 | H54 | 1.094930 |
| C50 | C82 | 1.512757 |
| C51 | H53 | 1.092353 |
| C51 | H55 | 1.092521 |
| C51 | C118 | 1.512500 |
| C57 | C106 | 1.513161 |
| C57 | H58 | 1.097050 |
| C57 | H59 | 1.097695 |
| O62 | H73 | 1.045323 |
| O62 | C63 | 1.419311 |
| C63 | H65 | 1.094640 |
| C63 | H66 | 1.092452 |
| C63 | C64 | 1.510324 |
| C64 | H126 | 1.093526 |
| C64 | H127 | 1.092840 |
| C64 | H125 | 1.091126 |
| O67 | C68 | 1.422364 |
| O67 | H72 | 1.068923 |
| C68 | H71 | 1.094700 |
| C68 | H69 | 1.094259 |
| C68 | C70 | 1.509083 |
| C70 | H123 | 1.092204 |
| C70 | H122 | 1.092185 |
| C70 | H124 | 1.093051 |
| C74 | H76 | 1.090357 |
| C74 | H77 | 1.090748 |
| C74 | H75 | 1.093486 |
| C78 | H80 | 1.090154 |
| C78 | H81 | 1.094257 |
| C78 | H79 | 1.090441 |
| C82 | H84 | 1.093432 |
| C82 | H85 | 1.093916 |
| C82 | H83 | 1.092160 |
| C86 | H88 | 1.091381 |
| C86 | H89 | 1.094312 |
| C86 | H87 | 1.093738 |
| C90 | H91 | 1.092056 |
| C90 | H92 | 1.093902 |
| C90 | H93 | 1.093301 |
| C94 | H97 | 1.091098 |
| C94 | H95 | 1.091271 |
| C94 | H96 | 1.093966 |
| C98 | H100 | 1.093865 |
| C98 | H99 | 1.093100 |
| C98 | H101 | 1.091705 |
| C102 | H103 | 1.092054 |
| C102 | H105 | 1.091207 |
| C102 | H104 | 1.093670 |
| C106 | H109 | 1.094118 |
| C106 | H107 | 1.091933 |
| C106 | H108 | 1.091778 |
| C110 | H112 | 1.091149 |
| C110 | H111 | 1.094785 |
| C110 | H113 | 1.091516 |
| C114 | H117 | 1.094326 |
| C114 | H115 | 1.090666 |
| C114 | H116 | 1.091561 |
| C118 | H120 | 1.092381 |
| C118 | H119 | 1.093463 |
| C118 | H121 | 1.093106 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2171.15 |
| volume | 7135.01 |
| SCREENING CHARGE: | |
| cosmo | 0.938756 |
| correction | 0.059254 |
| total | 0.998010 |
| ENERGIES [a.u.]: | |
| Total energy | -8376.8425173650121 |
| Total energy + OC corr. | -8376.8462050797 |
| Dielectric energy | -0.0625730719 |
| Diel. energy + OC corr. | -0.0662607865 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 140.595809 | -137.513797 | 3.082012 |
| y | 49.141225 | -48.065955 | 1.075270 |
| z | -16.470045 | 16.076058 | -0.393987 |
| μ [Debye] | 8.3570 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 17079.210612 | -17423.319440 | -344.108828 |
| yy | 14603.746566 | -14969.569183 | -365.822617 |
| zz | 6044.402600 | -6324.974739 | -280.572139 |
| xy | 953.908817 | -938.989554 | 14.919263 |
| xz | -287.020682 | 293.592611 | 6.571929 |
| yz | 136.833242 | -144.277365 | -7.444123 |
| 1/3 trace | -330.167861 |
| Anisotropy | 82.774336 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 277 |
| Occupied orbitals beta | 271 |
| Secondary orbitals alpha | 1944 |
| Secondary orbitals beta | 1950 |
| Number of basis functions | 2221 |
Final results
| Total energy pbe0 | -8376.842517365 | Eh |
| D3 Dispersion correction | -0.177383454 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.075 | (expected value: 12.000) |
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