GENERAL INFO
| Title: | /Ethyl_B3LYP 10_V_IV_6_OCH3_12_HOCH3_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330331 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C28H72O20V6 |
| 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 | O7 | 1.566600 |
| V1 | O12 | 1.989741 |
| V1 | O16 | 1.939053 |
| V1 | O23 | 1.977171 |
| V1 | O66 | 2.039784 |
| V2 | O56 | 1.566371 |
| V2 | O15 | 1.976427 |
| V2 | O17 | 1.987559 |
| V2 | O13 | 1.995688 |
| V2 | O22 | 1.969680 |
| V3 | O8 | 1.572529 |
| V3 | O61 | 2.086773 |
| V3 | O14 | 1.899841 |
| V3 | O20 | 1.973676 |
| V3 | O18 | 1.991301 |
| V4 | O9 | 1.568533 |
| V4 | O19 | 1.995516 |
| V4 | O15 | 1.964865 |
| V4 | O17 | 1.997294 |
| V4 | O21 | 1.960074 |
| V5 | O20 | 1.974319 |
| V5 | O13 | 2.007443 |
| V5 | O10 | 1.566554 |
| V5 | O18 | 1.989579 |
| V5 | O22 | 1.963472 |
| V6 | O11 | 1.565956 |
| V6 | O12 | 1.999868 |
| V6 | O23 | 1.960608 |
| V6 | O21 | 1.976579 |
| V6 | O19 | 2.002990 |
| O12 | C24 | 1.423020 |
| O13 | C57 | 1.422501 |
| O14 | C27 | 1.410533 |
| O15 | C28 | 1.415251 |
| O16 | C33 | 1.407709 |
| O17 | C34 | 1.422718 |
| O18 | C39 | 1.421527 |
| O19 | C40 | 1.423847 |
| O20 | C45 | 1.419474 |
| O21 | C46 | 1.414830 |
| O22 | C50 | 1.414121 |
| O23 | C51 | 1.413265 |
| C24 | H26 | 1.094516 |
| C24 | H25 | 1.093632 |
| C24 | C93 | 1.511132 |
| C27 | H30 | 1.096447 |
| C27 | C73 | 1.512959 |
| C27 | H31 | 1.092881 |
| C28 | H32 | 1.092148 |
| C28 | H29 | 1.093239 |
| C28 | C109 | 1.509362 |
| C33 | H35 | 1.096605 |
| C33 | C97 | 1.514763 |
| C33 | H38 | 1.099351 |
| C34 | H37 | 1.095762 |
| C34 | H36 | 1.096493 |
| C34 | C85 | 1.510584 |
| C39 | H41 | 1.095834 |
| C39 | C77 | 1.510915 |
| C39 | H43 | 1.095898 |
| C40 | H44 | 1.096270 |
| C40 | C105 | 1.510724 |
| C40 | H42 | 1.095096 |
| C45 | C117 | 1.507362 |
| C45 | H48 | 1.091868 |
| C45 | H60 | 1.091762 |
| C46 | H47 | 1.091618 |
| C46 | H49 | 1.091923 |
| C46 | C89 | 1.509766 |
| C50 | H54 | 1.091355 |
| C50 | C81 | 1.509671 |
| C50 | H52 | 1.091187 |
| C51 | H53 | 1.092468 |
| C51 | H55 | 1.090987 |
| C51 | C101 | 1.510005 |
| C57 | H58 | 1.096076 |
| C57 | C113 | 1.511131 |
| C57 | H59 | 1.095931 |
| O61 | C62 | 1.428300 |
| O61 | H72 | 1.036642 |
| C62 | H65 | 1.093231 |
| C62 | H63 | 1.091988 |
| C62 | C64 | 1.508495 |
| C64 | H123 | 1.091768 |
| C64 | H122 | 1.092607 |
| C64 | H121 | 1.092592 |
| O66 | H71 | 1.050731 |
| O66 | C67 | 1.426255 |
| C67 | C68 | 1.506883 |
| C67 | H69 | 1.094537 |
| C67 | H70 | 1.093045 |
| C68 | H124 | 1.091833 |
| C68 | H126 | 1.092015 |
| C68 | H125 | 1.092215 |
| C73 | H75 | 1.092983 |
| C73 | H74 | 1.092699 |
| C73 | H76 | 1.092718 |
| C77 | H78 | 1.089534 |
| C77 | H79 | 1.093299 |
| C77 | H80 | 1.090457 |
| C81 | H83 | 1.092666 |
| C81 | H82 | 1.092749 |
| C81 | H84 | 1.092849 |
| C85 | H86 | 1.090566 |
| C85 | H87 | 1.093190 |
| C85 | H88 | 1.089844 |
| C89 | H91 | 1.092716 |
| C89 | H90 | 1.092684 |
| C89 | H92 | 1.092733 |
| C93 | H94 | 1.093172 |
| C93 | H96 | 1.090886 |
| C93 | H95 | 1.090622 |
| C97 | H98 | 1.092697 |
| C97 | H99 | 1.093123 |
| C97 | H100 | 1.091814 |
| C101 | H103 | 1.092688 |
| C101 | H104 | 1.092656 |
| C101 | H102 | 1.092807 |
| C105 | H107 | 1.089989 |
| C105 | H108 | 1.093293 |
| C105 | H106 | 1.089992 |
| C109 | H111 | 1.092714 |
| C109 | H112 | 1.092783 |
| C109 | H110 | 1.092607 |
| C113 | H114 | 1.090115 |
| C113 | H116 | 1.089950 |
| C113 | H115 | 1.093302 |
| C117 | H120 | 1.092717 |
| C117 | H118 | 1.089900 |
| C117 | H119 | 1.089701 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2188.62 |
| volume | 7128.63 |
| SCREENING CHARGE: | |
| cosmo | -0.059625 |
| correction | 0.058265 |
| total | -0.001360 |
| ENERGIES [a.u.]: | |
| Total energy | -8279.3780651541147 |
| Total energy + OC corr. | -8279.3779181844 |
| Dielectric energy | -0.0275006861 |
| Diel. energy + OC corr. | -0.0273537165 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 124.009203 | -122.921214 | 1.087989 |
| y | -38.683417 | 37.664979 | -1.018437 |
| z | -7.182574 | 6.874894 | -0.307680 |
| μ [Debye] | 3.8678 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 16865.294292 | -17181.464855 | -316.170562 |
| yy | 14208.273456 | -14532.454733 | -324.181276 |
| zz | 6303.819088 | -6562.186549 | -258.367461 |
| xy | -618.475688 | 601.906715 | -16.568973 |
| xz | 373.966266 | -386.696579 | -12.730314 |
| yz | 606.828751 | -619.585197 | -12.756447 |
| 1/3 trace | -299.573100 |
| Anisotropy | 75.275296 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 272 |
| Occupied orbitals beta | 266 |
| Secondary orbitals alpha | 1918 |
| Secondary orbitals beta | 1924 |
| Number of basis functions | 2190 |
Final results
| Total energy b3-lyp | -8279.378065154 | Eh |
| D3 Dispersion correction | -0.270718296 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.056 | (expected value: 12.000) |
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