GENERAL INFO
| Title: | /Propyl_B3LYP 07_V_IV_4_OCH3_8_HOCH3_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330319 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C30H72O14V4 |
| 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 | 5 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O5 | 1.567395 |
| V1 | O8 | 1.975939 |
| V1 | O17 | 1.980663 |
| V1 | O9 | 1.992480 |
| V1 | O11 | 1.972755 |
| V2 | O12 | 1.991895 |
| V2 | O118 | 1.570473 |
| V2 | O9 | 1.945751 |
| V2 | O11 | 2.007522 |
| V2 | O14 | 1.963272 |
| V3 | O10 | 2.062033 |
| V3 | O12 | 1.991391 |
| V3 | O6 | 1.571834 |
| V3 | O14 | 1.968353 |
| V3 | O16 | 1.906870 |
| V4 | O17 | 1.973465 |
| V4 | O8 | 1.982235 |
| V4 | O7 | 1.568495 |
| V4 | O13 | 1.928632 |
| V4 | O15 | 2.051994 |
| O8 | C68 | 1.417692 |
| O9 | C78 | 1.413154 |
| O10 | C48 | 1.422988 |
| O10 | H119 | 1.035927 |
| O11 | C38 | 1.415104 |
| O12 | C88 | 1.414551 |
| O13 | C58 | 1.404111 |
| O14 | C28 | 1.416980 |
| O15 | C108 | 1.426954 |
| O15 | H120 | 1.039735 |
| O16 | C98 | 1.408808 |
| O17 | C18 | 1.411718 |
| C18 | H21 | 1.096611 |
| C18 | C19 | 1.515165 |
| C18 | H20 | 1.094807 |
| C19 | H24 | 1.095827 |
| C19 | H23 | 1.094805 |
| C19 | C22 | 1.518292 |
| C22 | H27 | 1.093505 |
| C22 | H26 | 1.091580 |
| C22 | H25 | 1.090829 |
| C28 | C29 | 1.513879 |
| C28 | H31 | 1.092598 |
| C28 | H30 | 1.093031 |
| C29 | C32 | 1.518576 |
| C29 | H33 | 1.095618 |
| C29 | H34 | 1.095826 |
| C32 | H35 | 1.091402 |
| C32 | H37 | 1.091619 |
| C32 | H36 | 1.093991 |
| C38 | H41 | 1.096706 |
| C38 | H40 | 1.096849 |
| C38 | C39 | 1.513875 |
| C39 | H43 | 1.094588 |
| C39 | H44 | 1.093691 |
| C39 | C42 | 1.518792 |
| C42 | H47 | 1.093627 |
| C42 | H46 | 1.091400 |
| C42 | H45 | 1.093970 |
| C48 | C49 | 1.513504 |
| C48 | H51 | 1.095503 |
| C48 | H50 | 1.092442 |
| C49 | C52 | 1.518602 |
| C49 | H54 | 1.095732 |
| C49 | H53 | 1.095104 |
| C52 | H55 | 1.092170 |
| C52 | H57 | 1.091659 |
| C52 | H56 | 1.092899 |
| C58 | C59 | 1.515349 |
| C58 | H60 | 1.099782 |
| C58 | H61 | 1.097121 |
| C59 | C62 | 1.518426 |
| C59 | H63 | 1.094831 |
| C59 | H64 | 1.094985 |
| C62 | H66 | 1.091481 |
| C62 | H65 | 1.093873 |
| C62 | H67 | 1.094041 |
| C68 | H71 | 1.094581 |
| C68 | H70 | 1.094096 |
| C68 | C69 | 1.513355 |
| C69 | H73 | 1.094654 |
| C69 | H74 | 1.094125 |
| C69 | C72 | 1.518887 |
| C72 | H76 | 1.091324 |
| C72 | H75 | 1.093969 |
| C72 | H77 | 1.093869 |
| C78 | H81 | 1.092765 |
| C78 | C79 | 1.514140 |
| C78 | H80 | 1.094621 |
| C79 | H84 | 1.095630 |
| C79 | H83 | 1.095464 |
| C79 | C82 | 1.518244 |
| C82 | H87 | 1.091012 |
| C82 | H86 | 1.093840 |
| C82 | H85 | 1.091547 |
| C88 | H90 | 1.096932 |
| C88 | C89 | 1.514172 |
| C88 | H91 | 1.097737 |
| C89 | H93 | 1.093229 |
| C89 | C92 | 1.519109 |
| C89 | H94 | 1.093556 |
| C92 | H95 | 1.091497 |
| C92 | H96 | 1.093919 |
| C92 | H97 | 1.093936 |
| C98 | H101 | 1.094960 |
| C98 | C99 | 1.517253 |
| C98 | H100 | 1.098113 |
| C99 | H103 | 1.096000 |
| C99 | C102 | 1.518970 |
| C99 | H104 | 1.095787 |
| C102 | H106 | 1.091260 |
| C102 | H105 | 1.092137 |
| C102 | H107 | 1.093954 |
| C108 | H110 | 1.094535 |
| C108 | C109 | 1.511287 |
| C108 | H111 | 1.093473 |
| C109 | C112 | 1.518759 |
| C109 | H114 | 1.095198 |
| C109 | H113 | 1.094507 |
| C112 | H116 | 1.094039 |
| C112 | H117 | 1.092074 |
| C112 | H115 | 1.091733 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2114.41 |
| volume | 6435.14 |
| SCREENING CHARGE: | |
| cosmo | -0.061487 |
| correction | 0.060361 |
| total | -0.001125 |
| ENERGIES [a.u.]: | |
| Total energy | -6015.9625609818577 |
| Total energy + OC corr. | -6015.9622639302 |
| Dielectric energy | -0.0183303564 |
| Diel. energy + OC corr. | -0.0180333047 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.173930 | 21.410942 | -0.762989 |
| y | 36.268230 | -35.089806 | 1.178424 |
| z | 33.485184 | -33.195735 | 0.289449 |
| μ [Debye] | 3.6433 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 10618.121405 | -10891.334735 | -273.213330 |
| yy | 10626.681212 | -10886.589710 | -259.908498 |
| zz | 7196.674259 | -7429.976030 | -233.301772 |
| xy | -36.343023 | 26.079309 | -10.263715 |
| xz | -266.020836 | 261.781035 | -4.239802 |
| yz | -809.855527 | 811.477438 | 1.621911 |
| 1/3 trace | -255.474533 |
| Anisotropy | 40.209272 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 230 |
| Occupied orbitals beta | 226 |
| Secondary orbitals alpha | 1746 |
| Secondary orbitals beta | 1750 |
| Number of basis functions | 1976 |
Final results
| Total energy b3-lyp | -6015.962560982 | Eh |
| D3 Dispersion correction | -0.236570323 | |
| Multiplicity (from alpha-beta) | 5 | |
| <S^2> | 6.037 | (expected value: 6.000) |
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