GENERAL INFO
| Title: | /Propyl_Solvation 15_V_IV_6_OCH3_12_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330359 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C36H84FO18V6 |
| 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 |
|---|---|---|
| V1 | O12 | 2.000899 |
| V1 | O7 | 1.573287 |
| V1 | O14 | 1.948365 |
| V1 | O23 | 1.971108 |
| V1 | O16 | 1.981584 |
| V2 | O24 | 1.582481 |
| V2 | O15 | 2.011772 |
| V2 | O17 | 2.022773 |
| V2 | O13 | 2.008571 |
| V2 | O22 | 1.998552 |
| V3 | O8 | 1.573299 |
| V3 | O14 | 1.981654 |
| V3 | O16 | 2.012954 |
| V3 | O20 | 1.934657 |
| V3 | O18 | 1.986913 |
| V4 | O9 | 1.573771 |
| V4 | O17 | 1.988141 |
| V4 | O15 | 1.936942 |
| V4 | O21 | 1.978921 |
| V4 | O19 | 2.010211 |
| V5 | O13 | 2.013429 |
| V5 | O20 | 2.010310 |
| V5 | O10 | 1.579978 |
| V5 | O18 | 2.021679 |
| V5 | O22 | 2.000196 |
| V6 | O21 | 1.949360 |
| V6 | O11 | 1.574207 |
| V6 | O19 | 1.989784 |
| V6 | O12 | 1.990107 |
| V6 | O23 | 1.965116 |
| O12 | C75 | 1.412332 |
| O13 | C115 | 1.403626 |
| O14 | C45 | 1.412007 |
| O15 | C95 | 1.403394 |
| O16 | C125 | 1.409928 |
| O17 | C65 | 1.410530 |
| O18 | C55 | 1.410014 |
| O19 | C135 | 1.413290 |
| O20 | C105 | 1.403497 |
| O21 | C25 | 1.412094 |
| O22 | C35 | 1.401195 |
| O23 | C85 | 1.410141 |
| C25 | C26 | 1.516901 |
| C25 | H27 | 1.092985 |
| C25 | H28 | 1.092956 |
| C26 | H31 | 1.096172 |
| C26 | C29 | 1.519311 |
| C26 | H30 | 1.095125 |
| C29 | H32 | 1.094136 |
| C29 | H33 | 1.091828 |
| C29 | H34 | 1.092606 |
| C35 | C36 | 1.517926 |
| C35 | H38 | 1.095980 |
| C35 | H37 | 1.095529 |
| C36 | C39 | 1.519582 |
| C36 | H40 | 1.095654 |
| C36 | H41 | 1.097000 |
| C39 | H42 | 1.091701 |
| C39 | H43 | 1.093060 |
| C39 | H44 | 1.094697 |
| C45 | H47 | 1.092451 |
| C45 | H48 | 1.092442 |
| C45 | C46 | 1.517086 |
| C46 | H51 | 1.096511 |
| C46 | H50 | 1.095987 |
| C46 | C49 | 1.519257 |
| C49 | H52 | 1.092773 |
| C49 | H54 | 1.091384 |
| C49 | H53 | 1.093522 |
| C55 | H58 | 1.098896 |
| C55 | H57 | 1.097275 |
| C55 | C56 | 1.516314 |
| C56 | H61 | 1.091963 |
| C56 | C59 | 1.519539 |
| C56 | H60 | 1.091772 |
| C59 | H64 | 1.094657 |
| C59 | H62 | 1.092505 |
| C59 | H63 | 1.095144 |
| C65 | H67 | 1.099044 |
| C65 | C66 | 1.516597 |
| C65 | H68 | 1.096946 |
| C66 | H70 | 1.091610 |
| C66 | C69 | 1.519523 |
| C66 | H71 | 1.092245 |
| C69 | H74 | 1.092451 |
| C69 | H73 | 1.095141 |
| C69 | H72 | 1.094450 |
| C75 | C76 | 1.515270 |
| C75 | H78 | 1.096958 |
| C75 | H77 | 1.096966 |
| C76 | C79 | 1.519372 |
| C76 | H81 | 1.092895 |
| C76 | H80 | 1.092388 |
| C79 | H82 | 1.092187 |
| C79 | H83 | 1.094408 |
| C79 | H84 | 1.094500 |
| C85 | H87 | 1.093229 |
| C85 | C86 | 1.515841 |
| C85 | H88 | 1.091578 |
| C86 | H90 | 1.096233 |
| C86 | C89 | 1.519240 |
| C86 | H91 | 1.095658 |
| C89 | H92 | 1.091306 |
| C89 | H94 | 1.092418 |
| C89 | H93 | 1.094331 |
| C95 | H98 | 1.096164 |
| C95 | H97 | 1.095123 |
| C95 | C96 | 1.516860 |
| C96 | H101 | 1.096884 |
| C96 | C99 | 1.519104 |
| C96 | H100 | 1.096160 |
| C99 | H103 | 1.091003 |
| C99 | H104 | 1.092974 |
| C99 | H102 | 1.094199 |
| C105 | C106 | 1.513559 |
| C105 | H107 | 1.097510 |
| C105 | H108 | 1.099115 |
| C106 | C109 | 1.516560 |
| C106 | H110 | 1.089939 |
| C106 | H111 | 1.088830 |
| C109 | H113 | 1.094300 |
| C109 | H114 | 1.093125 |
| C109 | H112 | 1.095277 |
| C115 | H117 | 1.100162 |
| C115 | C116 | 1.517920 |
| C115 | H118 | 1.100449 |
| C116 | H121 | 1.091742 |
| C116 | C119 | 1.519166 |
| C116 | H120 | 1.091841 |
| C119 | H123 | 1.094968 |
| C119 | H124 | 1.092759 |
| C119 | H122 | 1.095042 |
| C125 | H127 | 1.098429 |
| C125 | H128 | 1.097474 |
| C125 | C126 | 1.515620 |
| C126 | H130 | 1.092849 |
| C126 | C129 | 1.519345 |
| C126 | H131 | 1.091839 |
| C129 | H134 | 1.094504 |
| C129 | H133 | 1.092236 |
| C129 | H132 | 1.094745 |
| C135 | C136 | 1.515638 |
| C135 | H137 | 1.095872 |
| C135 | H138 | 1.097052 |
| C136 | H140 | 1.092234 |
| C136 | C139 | 1.519505 |
| C136 | H141 | 1.092385 |
| C139 | H142 | 1.094419 |
| C139 | H143 | 1.092279 |
| C139 | H144 | 1.094749 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2522.41 |
| volume | 7955.78 |
| SCREENING CHARGE: | |
| cosmo | 0.933184 |
| correction | 0.064910 |
| total | 0.998094 |
| ENERGIES [a.u.]: | |
| Total energy | -8538.3322813128689 |
| Total energy + OC corr. | -8538.3359144803 |
| Dielectric energy | -0.0581139372 |
| Diel. energy + OC corr. | -0.0617471046 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.574012 | 19.683380 | -1.890632 |
| y | 47.414556 | -46.469270 | 0.945286 |
| z | 3.466844 | -3.709046 | -0.242202 |
| μ [Debye] | 5.4078 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 18696.098370 | -19082.730908 | -386.632538 |
| yy | 16650.164431 | -17035.200896 | -385.036465 |
| zz | 8902.355536 | -9215.296527 | -312.940990 |
| xy | -125.722293 | 126.334299 | 0.612006 |
| xz | 127.052419 | -132.051420 | -4.999001 |
| yz | 104.452746 | -98.568413 | 5.884333 |
| 1/3 trace | -361.536665 |
| Anisotropy | 74.130590 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 299 |
| Occupied orbitals beta | 293 |
| Secondary orbitals alpha | 2180 |
| Secondary orbitals beta | 2186 |
| Number of basis functions | 2479 |
Final results
| Total energy pbe0 | -8538.332281313 | Eh |
| D3 Dispersion correction | -0.192017936 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.075 | (expected value: 12.000) |
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