GENERAL INFO
| Title: | /Ethyl_Solvation 09_V_IV_5_OCH3_10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330386 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C20H50O15V5 |
| 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 | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O6 | 1.568330 |
| V1 | O20 | 1.964288 |
| V1 | O12 | 1.964543 |
| V1 | O11 | 1.993533 |
| V1 | O14 | 1.993475 |
| V2 | O17 | 1.957996 |
| V2 | O14 | 1.991283 |
| V2 | O15 | 1.992746 |
| V2 | O7 | 1.568488 |
| V2 | O12 | 1.969184 |
| V3 | O18 | 1.976316 |
| V3 | O8 | 1.567032 |
| V3 | O16 | 1.981291 |
| V3 | O19 | 1.988761 |
| V3 | O13 | 1.974648 |
| V4 | O9 | 1.567132 |
| V4 | O19 | 1.973546 |
| V4 | O13 | 1.990051 |
| V4 | O17 | 1.975715 |
| V4 | O15 | 1.981203 |
| V5 | O16 | 1.991687 |
| V5 | O10 | 1.568397 |
| V5 | O18 | 1.957994 |
| V5 | O20 | 1.969999 |
| V5 | O11 | 1.991752 |
| O11 | C21 | 1.419186 |
| O12 | C24 | 1.415359 |
| O13 | C25 | 1.417126 |
| O14 | C29 | 1.419287 |
| O15 | C32 | 1.417263 |
| O16 | C33 | 1.417070 |
| O17 | C38 | 1.414126 |
| O18 | C39 | 1.414018 |
| O19 | C43 | 1.416624 |
| O20 | C44 | 1.415202 |
| C21 | H23 | 1.096907 |
| C21 | H22 | 1.096950 |
| C21 | C51 | 1.510612 |
| C24 | H26 | 1.091699 |
| C24 | H27 | 1.093552 |
| C24 | C55 | 1.509915 |
| C25 | C71 | 1.510229 |
| C25 | H49 | 1.094566 |
| C25 | H28 | 1.095256 |
| C29 | H30 | 1.096951 |
| C29 | C83 | 1.510567 |
| C29 | H31 | 1.096889 |
| C32 | H36 | 1.095798 |
| C32 | C59 | 1.510370 |
| C32 | H34 | 1.095685 |
| C33 | H35 | 1.095741 |
| C33 | H37 | 1.095642 |
| C33 | C75 | 1.510317 |
| C38 | C87 | 1.510074 |
| C38 | H41 | 1.091073 |
| C38 | H50 | 1.093040 |
| C39 | H40 | 1.093040 |
| C39 | H42 | 1.091212 |
| C39 | C67 | 1.510182 |
| C43 | C63 | 1.510187 |
| C43 | H46 | 1.095435 |
| C43 | H47 | 1.094293 |
| C44 | H48 | 1.093474 |
| C44 | H45 | 1.091678 |
| C44 | C79 | 1.509942 |
| C51 | H52 | 1.090880 |
| C51 | H54 | 1.092989 |
| C51 | H53 | 1.091184 |
| C55 | H58 | 1.092694 |
| C55 | H56 | 1.092955 |
| C55 | H57 | 1.092091 |
| C59 | H60 | 1.092896 |
| C59 | H62 | 1.091220 |
| C59 | H61 | 1.091659 |
| C63 | H66 | 1.092727 |
| C63 | H64 | 1.091898 |
| C63 | H65 | 1.091795 |
| C67 | H70 | 1.091914 |
| C67 | H68 | 1.092915 |
| C67 | H69 | 1.092731 |
| C71 | H73 | 1.092705 |
| C71 | H72 | 1.091875 |
| C71 | H74 | 1.091843 |
| C75 | H78 | 1.092881 |
| C75 | H76 | 1.091645 |
| C75 | H77 | 1.091341 |
| C79 | H81 | 1.092691 |
| C79 | H80 | 1.092068 |
| C79 | H82 | 1.092938 |
| C83 | H85 | 1.090858 |
| C83 | H84 | 1.093003 |
| C83 | H86 | 1.091117 |
| C87 | H88 | 1.092747 |
| C87 | H90 | 1.092824 |
| C87 | H89 | 1.091926 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1699.59 |
| volume | 5137.85 |
| SCREENING CHARGE: | |
| cosmo | -0.050574 |
| correction | 0.049396 |
| total | -0.001178 |
| ENERGIES [a.u.]: | |
| Total energy | -6639.1654516288754 |
| Total energy + OC corr. | -6639.1653321086 |
| Dielectric energy | -0.0215326777 |
| Diel. energy + OC corr. | -0.0214131574 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.841998 | 17.992598 | 0.150600 |
| y | -4.012023 | 4.399729 | 0.387706 |
| z | 3.620964 | -3.643426 | -0.022462 |
| μ [Debye] | 1.0587 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 7717.503611 | -7957.702430 | -240.198819 |
| yy | 8102.002699 | -8338.429041 | -236.426343 |
| zz | 4279.151130 | -4464.598950 | -185.447820 |
| xy | 188.547183 | -186.749507 | 1.797677 |
| xz | -212.940191 | 212.967363 | 0.027173 |
| yz | -82.758209 | 84.763236 | 2.005027 |
| 1/3 trace | -220.690994 |
| Anisotropy | 53.170614 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 205 |
| Occupied orbitals beta | 200 |
| Secondary orbitals alpha | 1405 |
| Secondary orbitals beta | 1410 |
| Number of basis functions | 1610 |
Final results
| Total energy pbe0 | -6639.165451629 | Eh |
| D3 Dispersion correction | -0.118282086 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.809 | (expected value: 8.750) |
Report data
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