GENERAL INFO
| Title: | /Propyl_B3LYP 15_V_IV_6_OCH3_12_Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330308 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C36H84ClO18V6 |
| 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 | -1 |
| Multiplicity | 7 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O7 | 1.573206 |
| V1 | O23 | 1.973727 |
| V1 | O12 | 2.001638 |
| V1 | O16 | 1.997458 |
| V1 | O14 | 1.977302 |
| V2 | O22 | 1.979155 |
| V2 | O24 | 1.573340 |
| V2 | O13 | 1.995337 |
| V2 | O17 | 1.998625 |
| V2 | O15 | 1.975456 |
| V3 | O8 | 1.573539 |
| V3 | O16 | 2.000682 |
| V3 | O14 | 1.974930 |
| V3 | O18 | 1.999710 |
| V3 | O20 | 1.974647 |
| V4 | O21 | 1.978525 |
| V4 | O9 | 1.572730 |
| V4 | O17 | 1.996799 |
| V4 | O15 | 1.979603 |
| V4 | O19 | 1.996040 |
| V5 | O10 | 1.573022 |
| V5 | O22 | 1.973952 |
| V5 | O13 | 2.001554 |
| V5 | O20 | 1.977984 |
| V5 | O18 | 1.997367 |
| V6 | O21 | 1.975379 |
| V6 | O11 | 1.573161 |
| V6 | O23 | 1.979316 |
| V6 | O12 | 1.995171 |
| V6 | O19 | 1.998825 |
| O12 | C75 | 1.410719 |
| O13 | C115 | 1.410674 |
| O14 | C45 | 1.409348 |
| O15 | C95 | 1.407518 |
| O16 | C125 | 1.410697 |
| O17 | C65 | 1.410755 |
| O18 | C55 | 1.410722 |
| O19 | C135 | 1.410760 |
| O20 | C105 | 1.409332 |
| O21 | C25 | 1.407358 |
| O22 | C35 | 1.408147 |
| O23 | C85 | 1.408165 |
| C25 | H27 | 1.093414 |
| C25 | C26 | 1.517006 |
| C25 | H28 | 1.093619 |
| C26 | H31 | 1.096558 |
| C26 | H30 | 1.095623 |
| C26 | C29 | 1.519640 |
| C29 | H32 | 1.091730 |
| C29 | H34 | 1.094163 |
| C29 | H33 | 1.092826 |
| C35 | H37 | 1.093589 |
| C35 | H38 | 1.093531 |
| C35 | C36 | 1.516959 |
| C36 | H40 | 1.096571 |
| C36 | C39 | 1.519556 |
| C36 | H41 | 1.095596 |
| C39 | H43 | 1.094151 |
| C39 | H42 | 1.091781 |
| C39 | H44 | 1.092831 |
| C45 | C46 | 1.516797 |
| C45 | H47 | 1.093671 |
| C45 | H48 | 1.093756 |
| C46 | C49 | 1.519561 |
| C46 | H51 | 1.096529 |
| C46 | H50 | 1.095520 |
| C49 | H52 | 1.094084 |
| C49 | H53 | 1.091842 |
| C49 | H54 | 1.092852 |
| C55 | C56 | 1.515947 |
| C55 | H58 | 1.097730 |
| C55 | H57 | 1.097884 |
| C56 | H60 | 1.091962 |
| C56 | H61 | 1.091863 |
| C56 | C59 | 1.519541 |
| C59 | H62 | 1.092386 |
| C59 | H63 | 1.094717 |
| C59 | H64 | 1.094759 |
| C65 | C66 | 1.515814 |
| C65 | H67 | 1.097327 |
| C65 | H68 | 1.097297 |
| C66 | H70 | 1.092356 |
| C66 | H71 | 1.092255 |
| C66 | C69 | 1.519431 |
| C69 | H72 | 1.092409 |
| C69 | H73 | 1.094659 |
| C69 | H74 | 1.094639 |
| C75 | H77 | 1.097595 |
| C75 | H78 | 1.097670 |
| C75 | C76 | 1.515952 |
| C76 | H81 | 1.092391 |
| C76 | H80 | 1.091893 |
| C76 | C79 | 1.519482 |
| C79 | H83 | 1.092362 |
| C79 | H82 | 1.094737 |
| C79 | H84 | 1.094695 |
| C85 | H87 | 1.093616 |
| C85 | H88 | 1.093514 |
| C85 | C86 | 1.516944 |
| C86 | H90 | 1.096560 |
| C86 | C89 | 1.519550 |
| C86 | H91 | 1.095606 |
| C89 | H93 | 1.092833 |
| C89 | H94 | 1.091754 |
| C89 | H92 | 1.094117 |
| C95 | H98 | 1.093527 |
| C95 | C96 | 1.517026 |
| C95 | H97 | 1.093348 |
| C96 | H100 | 1.095631 |
| C96 | H101 | 1.096557 |
| C96 | C99 | 1.519634 |
| C99 | H104 | 1.091742 |
| C99 | H102 | 1.092809 |
| C99 | H103 | 1.094203 |
| C105 | H108 | 1.093716 |
| C105 | C106 | 1.516904 |
| C105 | H107 | 1.093796 |
| C106 | H111 | 1.096557 |
| C106 | H110 | 1.095504 |
| C106 | C109 | 1.519570 |
| C109 | H114 | 1.094088 |
| C109 | H113 | 1.092854 |
| C109 | H112 | 1.091813 |
| C115 | H118 | 1.097673 |
| C115 | H117 | 1.097609 |
| C115 | C116 | 1.515945 |
| C116 | H120 | 1.091949 |
| C116 | C119 | 1.519489 |
| C116 | H121 | 1.092360 |
| C119 | H122 | 1.094719 |
| C119 | H124 | 1.094709 |
| C119 | H123 | 1.092359 |
| C125 | H128 | 1.097714 |
| C125 | C126 | 1.516046 |
| C125 | H127 | 1.097921 |
| C126 | H130 | 1.091947 |
| C126 | C129 | 1.519504 |
| C126 | H131 | 1.091873 |
| C129 | H134 | 1.094730 |
| C129 | H132 | 1.092407 |
| C129 | H133 | 1.094712 |
| C135 | C136 | 1.515722 |
| C135 | H137 | 1.097339 |
| C135 | H138 | 1.097260 |
| C136 | H141 | 1.092292 |
| C136 | C139 | 1.519449 |
| C136 | H140 | 1.092300 |
| C139 | H144 | 1.094686 |
| C139 | H142 | 1.092390 |
| C139 | H143 | 1.094664 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2588.24 |
| volume | 8045.27 |
| SCREENING CHARGE: | |
| cosmo | 0.929198 |
| correction | 0.068787 |
| total | 0.997985 |
| ENERGIES [a.u.]: | |
| Total energy | -8901.2729180675633 |
| Total energy + OC corr. | -8901.2766539754 |
| Dielectric energy | -0.0542477925 |
| Diel. energy + OC corr. | -0.0579837004 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.064728 | 0.102947 | 0.038219 |
| y | -1.834909 | 1.798305 | -0.036603 |
| z | -0.629449 | 0.631395 | 0.001946 |
| μ [Debye] | 0.1346 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 17984.398276 | -18380.530192 | -396.131915 |
| yy | 18002.002211 | -18398.138295 | -396.136084 |
| zz | 8996.676184 | -9318.099155 | -321.422971 |
| xy | 23.026466 | -22.927691 | 0.098774 |
| xz | -1.718699 | 1.787492 | 0.068793 |
| yz | 15.733465 | -15.856957 | -0.123492 |
| 1/3 trace | -371.230323 |
| Anisotropy | 74.711625 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 303 |
| Occupied orbitals beta | 297 |
| Secondary orbitals alpha | 2182 |
| Secondary orbitals beta | 2188 |
| Number of basis functions | 2485 |
Final results
| Total energy b3-lyp | -8901.272918068 | Eh |
| D3 Dispersion correction | -0.304774322 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.057 | (expected value: 12.000) |
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