GENERAL INFO
| Title: | /Propyl_Solvation 11_V_IV_6_OCH3_12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330367 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C36H84O18V6 |
| 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 | 7 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O7 | 1.567718 |
| V1 | O14 | 1.969313 |
| V1 | O23 | 1.963962 |
| V1 | O16 | 1.997098 |
| V1 | O12 | 1.992886 |
| V2 | O24 | 1.567783 |
| V2 | O13 | 1.989506 |
| V2 | O15 | 1.971047 |
| V2 | O22 | 1.966528 |
| V2 | O17 | 1.994700 |
| V3 | O8 | 1.567892 |
| V3 | O14 | 1.965005 |
| V3 | O16 | 1.987639 |
| V3 | O18 | 1.998009 |
| V3 | O20 | 1.971449 |
| V4 | O9 | 1.567397 |
| V4 | O15 | 1.968108 |
| V4 | O17 | 1.993122 |
| V4 | O19 | 1.995343 |
| V4 | O21 | 1.970859 |
| V5 | O10 | 1.567897 |
| V5 | O18 | 1.988789 |
| V5 | O20 | 1.963682 |
| V5 | O13 | 1.998562 |
| V5 | O22 | 1.970990 |
| V6 | O11 | 1.568116 |
| V6 | O19 | 1.990789 |
| V6 | O21 | 1.965554 |
| V6 | O12 | 1.993787 |
| V6 | O23 | 1.968547 |
| O12 | C75 | 1.419875 |
| O13 | C115 | 1.420388 |
| O14 | C45 | 1.416992 |
| O15 | C95 | 1.416196 |
| O16 | C125 | 1.420131 |
| O17 | C65 | 1.421029 |
| O18 | C55 | 1.420205 |
| O19 | C135 | 1.420325 |
| O20 | C105 | 1.416325 |
| O21 | C25 | 1.416161 |
| O22 | C35 | 1.415604 |
| O23 | C85 | 1.416789 |
| C25 | H27 | 1.092669 |
| C25 | C26 | 1.515626 |
| C25 | H28 | 1.092979 |
| C26 | H31 | 1.095768 |
| C26 | C29 | 1.518810 |
| C26 | H30 | 1.095705 |
| C29 | H32 | 1.093491 |
| C29 | H33 | 1.091298 |
| C29 | H34 | 1.091684 |
| C35 | C36 | 1.515733 |
| C35 | H37 | 1.093061 |
| C35 | H38 | 1.092448 |
| C36 | C39 | 1.518873 |
| C36 | H41 | 1.095680 |
| C36 | H40 | 1.095721 |
| C39 | H44 | 1.093606 |
| C39 | H43 | 1.091413 |
| C39 | H42 | 1.091633 |
| C45 | H48 | 1.093015 |
| C45 | H47 | 1.093385 |
| C45 | C46 | 1.515570 |
| C46 | H50 | 1.095696 |
| C46 | C49 | 1.518761 |
| C46 | H51 | 1.095632 |
| C49 | H54 | 1.091612 |
| C49 | H53 | 1.091646 |
| C49 | H52 | 1.093519 |
| C55 | C56 | 1.513814 |
| C55 | H57 | 1.096061 |
| C55 | H58 | 1.096189 |
| C56 | H61 | 1.091856 |
| C56 | C59 | 1.519706 |
| C56 | H60 | 1.092676 |
| C59 | H64 | 1.091405 |
| C59 | H62 | 1.094065 |
| C59 | H63 | 1.094007 |
| C65 | H68 | 1.095632 |
| C65 | H67 | 1.095565 |
| C65 | C66 | 1.513791 |
| C66 | H71 | 1.092360 |
| C66 | H70 | 1.092252 |
| C66 | C69 | 1.519725 |
| C69 | H72 | 1.091392 |
| C69 | H74 | 1.094027 |
| C69 | H73 | 1.094061 |
| C75 | C76 | 1.513751 |
| C75 | H78 | 1.096444 |
| C75 | H77 | 1.096234 |
| C76 | H81 | 1.092098 |
| C76 | C79 | 1.519719 |
| C76 | H80 | 1.092216 |
| C79 | H83 | 1.091393 |
| C79 | H84 | 1.094108 |
| C79 | H82 | 1.094021 |
| C85 | C86 | 1.515590 |
| C85 | H88 | 1.093148 |
| C85 | H87 | 1.092678 |
| C86 | H90 | 1.095654 |
| C86 | H91 | 1.095737 |
| C86 | C89 | 1.518859 |
| C89 | H92 | 1.091639 |
| C89 | H94 | 1.091408 |
| C89 | H93 | 1.093570 |
| C95 | C96 | 1.515674 |
| C95 | H98 | 1.093130 |
| C95 | H97 | 1.092674 |
| C96 | H101 | 1.095720 |
| C96 | H100 | 1.095737 |
| C96 | C99 | 1.518848 |
| C99 | H104 | 1.091642 |
| C99 | H103 | 1.091492 |
| C99 | H102 | 1.093589 |
| C105 | C106 | 1.515657 |
| C105 | H108 | 1.093243 |
| C105 | H107 | 1.092605 |
| C106 | H110 | 1.095680 |
| C106 | C109 | 1.518854 |
| C106 | H111 | 1.095682 |
| C109 | H112 | 1.091613 |
| C109 | H114 | 1.091595 |
| C109 | H113 | 1.093567 |
| C115 | H117 | 1.096223 |
| C115 | C116 | 1.513791 |
| C115 | H118 | 1.096009 |
| C116 | H121 | 1.092747 |
| C116 | C119 | 1.519662 |
| C116 | H120 | 1.091925 |
| C119 | H122 | 1.091403 |
| C119 | H124 | 1.094099 |
| C119 | H123 | 1.093963 |
| C125 | H127 | 1.096172 |
| C125 | H128 | 1.096075 |
| C125 | C126 | 1.513716 |
| C126 | H131 | 1.092553 |
| C126 | C129 | 1.519715 |
| C126 | H130 | 1.091922 |
| C129 | H134 | 1.094006 |
| C129 | H133 | 1.091394 |
| C129 | H132 | 1.094103 |
| C135 | H138 | 1.096013 |
| C135 | C136 | 1.513677 |
| C135 | H137 | 1.096111 |
| C136 | H140 | 1.092024 |
| C136 | H141 | 1.092567 |
| C136 | C139 | 1.519692 |
| C139 | H143 | 1.094078 |
| C139 | H144 | 1.091402 |
| C139 | H142 | 1.093977 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2583.76 |
| volume | 8100.47 |
| SCREENING CHARGE: | |
| cosmo | -0.061933 |
| correction | 0.060621 |
| total | -0.001313 |
| ENERGIES [a.u.]: | |
| Total energy | -8438.3837758851441 |
| Total energy + OC corr. | -8438.3834774052 |
| Dielectric energy | -0.0238089912 |
| Diel. energy + OC corr. | -0.0235105113 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.283131 | -5.345877 | -0.062746 |
| y | 12.979592 | -12.976000 | 0.003592 |
| z | 18.398811 | -18.394963 | 0.003848 |
| μ [Debye] | 0.1600 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 17941.946652 | -18289.164900 | -347.218248 |
| yy | 17775.876770 | -18122.927773 | -347.051003 |
| zz | 8743.871474 | -9027.161056 | -283.289581 |
| xy | -241.763481 | 241.797875 | 0.034395 |
| xz | -18.456370 | 18.684770 | 0.228400 |
| yz | 124.599442 | -125.444204 | -0.844762 |
| 1/3 trace | -325.852944 |
| Anisotropy | 63.863226 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 294 |
| Occupied orbitals beta | 288 |
| Secondary orbitals alpha | 2154 |
| Secondary orbitals beta | 2160 |
| Number of basis functions | 2448 |
Final results
| Total energy pbe0 | -8438.383775885 | Eh |
| D3 Dispersion correction | -0.187248659 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.072 | (expected value: 12.000) |
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