GENERAL INFO
| Title: | /Propyl_B3LYP 05_V_IV_3_OCH3_6_HOCH3_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330320 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C24H58O11V3 |
| 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 | 4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O4 | 1.578987 |
| V1 | O13 | 1.861081 |
| V1 | O6 | 2.168877 |
| V1 | O9 | 1.973187 |
| V1 | O7 | 1.955814 |
| V2 | O11 | 1.975592 |
| V2 | O10 | 1.988814 |
| V2 | O94 | 1.565418 |
| V2 | O7 | 1.979852 |
| V2 | O9 | 1.991739 |
| V3 | O11 | 1.960838 |
| V3 | O10 | 1.964112 |
| V3 | O5 | 1.578931 |
| V3 | O12 | 1.864927 |
| V3 | O8 | 2.136038 |
| O6 | H96 | 0.976922 |
| O6 | C54 | 1.439352 |
| O7 | C64 | 1.412599 |
| O8 | H95 | 0.974140 |
| O8 | C44 | 1.433528 |
| O9 | C34 | 1.417853 |
| O10 | C74 | 1.411728 |
| O11 | C24 | 1.414709 |
| O12 | C84 | 1.396409 |
| O13 | C14 | 1.396309 |
| C14 | H17 | 1.099765 |
| C14 | H16 | 1.099108 |
| C14 | C15 | 1.516984 |
| C15 | C18 | 1.518180 |
| C15 | H19 | 1.094205 |
| C15 | H20 | 1.094811 |
| C18 | H22 | 1.093642 |
| C18 | H21 | 1.093622 |
| C18 | H23 | 1.091746 |
| C24 | H27 | 1.094052 |
| C24 | H26 | 1.093273 |
| C24 | C25 | 1.514535 |
| C25 | H29 | 1.095843 |
| C25 | H30 | 1.095627 |
| C25 | C28 | 1.518779 |
| C28 | H31 | 1.091492 |
| C28 | H33 | 1.091648 |
| C28 | H32 | 1.094361 |
| C34 | H36 | 1.097349 |
| C34 | H37 | 1.095500 |
| C34 | C35 | 1.513681 |
| C35 | H39 | 1.092840 |
| C35 | C38 | 1.519186 |
| C35 | H40 | 1.093370 |
| C38 | H43 | 1.093802 |
| C38 | H41 | 1.091535 |
| C38 | H42 | 1.094179 |
| C44 | H47 | 1.096193 |
| C44 | C45 | 1.512276 |
| C44 | H46 | 1.090752 |
| C45 | H50 | 1.092680 |
| C45 | C48 | 1.520671 |
| C45 | H49 | 1.095199 |
| C48 | H51 | 1.094137 |
| C48 | H52 | 1.094708 |
| C48 | H53 | 1.091327 |
| C54 | H57 | 1.092876 |
| C54 | H56 | 1.095246 |
| C54 | C55 | 1.508040 |
| C55 | H60 | 1.094331 |
| C55 | C58 | 1.519371 |
| C55 | H59 | 1.094646 |
| C58 | H63 | 1.091830 |
| C58 | H62 | 1.093506 |
| C58 | H61 | 1.091909 |
| C64 | H66 | 1.092495 |
| C64 | C65 | 1.513021 |
| C64 | H67 | 1.093616 |
| C65 | H69 | 1.094922 |
| C65 | H70 | 1.095190 |
| C65 | C68 | 1.518445 |
| C68 | H73 | 1.091267 |
| C68 | H72 | 1.093962 |
| C68 | H71 | 1.093882 |
| C74 | C75 | 1.512722 |
| C74 | H77 | 1.098049 |
| C74 | H76 | 1.096518 |
| C75 | C78 | 1.518554 |
| C75 | H79 | 1.093304 |
| C75 | H80 | 1.094348 |
| C78 | H83 | 1.091407 |
| C78 | H82 | 1.093401 |
| C78 | H81 | 1.094330 |
| C84 | C85 | 1.518293 |
| C84 | H86 | 1.099353 |
| C84 | H87 | 1.100142 |
| C85 | H90 | 1.094289 |
| C85 | C88 | 1.518154 |
| C85 | H89 | 1.093264 |
| C88 | H92 | 1.092014 |
| C88 | H93 | 1.093924 |
| C88 | H91 | 1.094413 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1843.02 |
| volume | 5246.07 |
| SCREENING CHARGE: | |
| cosmo | -0.057815 |
| correction | 0.056731 |
| total | -0.001084 |
| ENERGIES [a.u.]: | |
| Total energy | -4609.1090624628287 |
| Total energy + OC corr. | -4609.1089919841 |
| Dielectric energy | -0.0199074537 |
| Diel. energy + OC corr. | -0.0198369750 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.318525 | -8.288354 | 0.030172 |
| y | -28.532307 | 30.552698 | 2.020391 |
| z | 19.245649 | -19.216678 | 0.028971 |
| μ [Debye] | 5.1364 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 10778.177176 | -10970.566694 | -192.389518 |
| yy | 4646.680079 | -4848.500360 | -201.820281 |
| zz | 5432.623767 | -5626.753907 | -194.130140 |
| xy | 532.624776 | -530.259742 | 2.365034 |
| xz | 457.844784 | -439.225889 | 18.618895 |
| yz | -226.814021 | 227.586243 | 0.772221 |
| 1/3 trace | -196.113313 |
| Anisotropy | 33.676587 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 181 |
| Occupied orbitals beta | 178 |
| Secondary orbitals alpha | 1387 |
| Secondary orbitals beta | 1390 |
| Number of basis functions | 1568 |
Final results
| Total energy b3-lyp | -4609.109062463 | Eh |
| D3 Dispersion correction | -0.167270745 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.778 | (expected value: 3.750) |
Report data
This HTML file
