GENERAL INFO
| Title: | /Ethyl_Solvation 12_V_IV_5_OCH3_10_HOCH3_2_Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330383 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C24H62ClO17V5 |
| 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 | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V2 | O12 | 1.997646 |
| V2 | O23 | 1.975587 |
| V2 | O14 | 1.975009 |
| V2 | O7 | 1.573350 |
| V2 | O16 | 1.998363 |
| V3 | O18 | 2.002664 |
| V3 | O8 | 1.573852 |
| V3 | O14 | 1.978332 |
| V3 | O16 | 2.003390 |
| V3 | O20 | 1.964965 |
| V4 | O21 | 2.010947 |
| V4 | O9 | 1.575929 |
| V4 | O15 | 1.938928 |
| V4 | O17 | 2.074229 |
| V4 | O19 | 2.012189 |
| V5 | O18 | 2.001989 |
| V5 | O10 | 1.574984 |
| V5 | O22 | 1.942899 |
| V5 | O20 | 2.008642 |
| V5 | O13 | 2.104896 |
| V6 | O21 | 1.959427 |
| V6 | O19 | 2.001706 |
| V6 | O23 | 1.979893 |
| V6 | O12 | 2.003297 |
| V6 | O11 | 1.574165 |
| O12 | C24 | 1.412294 |
| O13 | H62 | 1.036525 |
| O13 | C56 | 1.424967 |
| O14 | C27 | 1.405157 |
| O15 | C28 | 1.397575 |
| O16 | C32 | 1.412010 |
| O17 | H63 | 1.050238 |
| O17 | C33 | 1.420774 |
| O18 | C39 | 1.411566 |
| O19 | C40 | 1.411865 |
| O20 | C45 | 1.404398 |
| O21 | C46 | 1.403701 |
| O22 | C50 | 1.396114 |
| O23 | C51 | 1.405050 |
| C24 | C76 | 1.513269 |
| C24 | H26 | 1.096270 |
| C24 | H25 | 1.096210 |
| C27 | C72 | 1.513170 |
| C27 | H30 | 1.094486 |
| C27 | H29 | 1.091506 |
| C28 | H60 | 1.098160 |
| C28 | H31 | 1.100751 |
| C28 | C84 | 1.516017 |
| C32 | H34 | 1.096105 |
| C32 | H36 | 1.096191 |
| C32 | C96 | 1.513279 |
| C33 | H37 | 1.094358 |
| C33 | H35 | 1.095342 |
| C33 | C38 | 1.510185 |
| C38 | H109 | 1.091234 |
| C38 | H108 | 1.093650 |
| C38 | H107 | 1.092946 |
| C39 | C68 | 1.513504 |
| C39 | H41 | 1.096514 |
| C39 | H43 | 1.097892 |
| C40 | H42 | 1.097541 |
| C40 | H44 | 1.096438 |
| C40 | C88 | 1.513135 |
| C45 | H61 | 1.093951 |
| C45 | H48 | 1.096099 |
| C45 | C100 | 1.513892 |
| C46 | H49 | 1.093416 |
| C46 | H47 | 1.096090 |
| C46 | C80 | 1.513860 |
| C50 | H54 | 1.102445 |
| C50 | C64 | 1.516565 |
| C50 | H52 | 1.098509 |
| C51 | H53 | 1.091662 |
| C51 | H55 | 1.094710 |
| C51 | C92 | 1.513235 |
| C56 | H58 | 1.095268 |
| C56 | H59 | 1.091028 |
| C56 | C57 | 1.510024 |
| C57 | H106 | 1.092828 |
| C57 | H105 | 1.093378 |
| C57 | H104 | 1.090959 |
| C64 | H67 | 1.094447 |
| C64 | H65 | 1.090048 |
| C64 | H66 | 1.091701 |
| C68 | H70 | 1.094453 |
| C68 | H71 | 1.090352 |
| C68 | H69 | 1.090850 |
| C72 | H75 | 1.093883 |
| C72 | H74 | 1.092859 |
| C72 | H73 | 1.092445 |
| C76 | H77 | 1.090796 |
| C76 | H78 | 1.094319 |
| C76 | H79 | 1.091025 |
| C80 | H81 | 1.093014 |
| C80 | H83 | 1.094111 |
| C80 | H82 | 1.092310 |
| C84 | H87 | 1.094645 |
| C84 | H85 | 1.089822 |
| C84 | H86 | 1.091825 |
| C88 | H89 | 1.094421 |
| C88 | H90 | 1.090467 |
| C88 | H91 | 1.091099 |
| C92 | H93 | 1.093858 |
| C92 | H95 | 1.092840 |
| C92 | H94 | 1.092447 |
| C96 | H97 | 1.090773 |
| C96 | H98 | 1.094325 |
| C96 | H99 | 1.091066 |
| C100 | H102 | 1.094090 |
| C100 | H103 | 1.092948 |
| C100 | H101 | 1.092221 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1918.08 |
| volume | 6103.29 |
| SCREENING CHARGE: | |
| cosmo | 0.940356 |
| correction | 0.057722 |
| total | 0.998078 |
| ENERGIES [a.u.]: | |
| Total energy | -7409.2835418720315 |
| Total energy + OC corr. | -7409.2873077147 |
| Dielectric energy | -0.0574198136 |
| Diel. energy + OC corr. | -0.0611856563 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.563966 | -29.645800 | -0.081834 |
| y | -79.594641 | 78.462825 | -1.131815 |
| z | 20.999207 | -21.161877 | -0.162670 |
| μ [Debye] | 2.9138 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 10816.918327 | -11135.466869 | -318.548542 |
| yy | 10503.268128 | -10795.792043 | -292.523915 |
| zz | 5707.131532 | -5953.941281 | -246.809748 |
| xy | -239.734126 | 240.884764 | 1.150638 |
| xz | 205.753002 | -204.259834 | 1.493168 |
| yz | 6.914437 | -5.693850 | 1.220587 |
| 1/3 trace | -285.960735 |
| Anisotropy | 63.022935 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 240 |
| Occupied orbitals beta | 235 |
| Secondary orbitals alpha | 1665 |
| Secondary orbitals beta | 1670 |
| Number of basis functions | 1905 |
Final results
| Total energy pbe0 | -7409.283541872 | Eh |
| D3 Dispersion correction | -0.151303422 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.812 | (expected value: 8.750) |
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