GENERAL INFO
| Title: | /Ethyl_B3LYP 15_V_IV_6_OCH3_12_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330324 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C24H60FO18V6 |
| 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 | -1 |
| Multiplicity | 7 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | V3 | 2.152460 |
| F1 | V6 | 2.153772 |
| V2 | O8 | 1.573977 |
| V2 | O15 | 1.947205 |
| V2 | O24 | 1.968255 |
| V2 | O17 | 1.985885 |
| V2 | O13 | 1.993366 |
| V3 | O14 | 2.016327 |
| V3 | O57 | 1.583297 |
| V3 | O16 | 2.016557 |
| V3 | O18 | 2.010114 |
| V3 | O23 | 2.007531 |
| V4 | O15 | 1.986330 |
| V4 | O9 | 1.574417 |
| V4 | O17 | 2.008069 |
| V4 | O19 | 1.971041 |
| V4 | O21 | 1.937210 |
| V5 | O16 | 1.937062 |
| V5 | O18 | 1.971285 |
| V5 | O10 | 1.574402 |
| V5 | O20 | 2.008463 |
| V5 | O22 | 1.986163 |
| V6 | O14 | 2.016887 |
| V6 | O21 | 2.016639 |
| V6 | O11 | 1.583254 |
| V6 | O19 | 2.009070 |
| V6 | O23 | 2.007134 |
| V7 | O12 | 1.574156 |
| V7 | O20 | 1.986505 |
| V7 | O13 | 1.992549 |
| V7 | O22 | 1.948103 |
| V7 | O24 | 1.968022 |
| O13 | C25 | 1.413233 |
| O14 | C58 | 1.400704 |
| O15 | C28 | 1.411501 |
| O16 | C29 | 1.404052 |
| O17 | C33 | 1.413408 |
| O18 | C34 | 1.407183 |
| O19 | C39 | 1.406957 |
| O20 | C40 | 1.413423 |
| O21 | C45 | 1.404020 |
| O22 | C46 | 1.411355 |
| O23 | C51 | 1.396448 |
| O24 | C52 | 1.412892 |
| C25 | C78 | 1.512350 |
| C25 | H26 | 1.097666 |
| C25 | H27 | 1.097669 |
| C28 | H31 | 1.091989 |
| C28 | H30 | 1.090688 |
| C28 | C74 | 1.511660 |
| C29 | C106 | 1.513002 |
| C29 | H61 | 1.093538 |
| C29 | H32 | 1.093223 |
| C33 | H35 | 1.096852 |
| C33 | H37 | 1.097942 |
| C33 | C94 | 1.512645 |
| C34 | H38 | 1.096663 |
| C34 | H36 | 1.097577 |
| C34 | C62 | 1.513486 |
| C39 | H41 | 1.096709 |
| C39 | C70 | 1.513453 |
| C39 | H43 | 1.097574 |
| C40 | C86 | 1.512707 |
| C40 | H44 | 1.096789 |
| C40 | H42 | 1.098029 |
| C45 | H47 | 1.093205 |
| C45 | H49 | 1.093627 |
| C45 | C98 | 1.513009 |
| C46 | H50 | 1.090651 |
| C46 | H48 | 1.091978 |
| C46 | C82 | 1.511699 |
| C51 | C66 | 1.513468 |
| C51 | H53 | 1.098950 |
| C51 | H55 | 1.098893 |
| C52 | C90 | 1.510960 |
| C52 | H56 | 1.091457 |
| C52 | H54 | 1.091553 |
| C58 | C102 | 1.513094 |
| C58 | H59 | 1.099687 |
| C58 | H60 | 1.099689 |
| C62 | H65 | 1.090687 |
| C62 | H63 | 1.094353 |
| C62 | H64 | 1.091542 |
| C66 | H67 | 1.094733 |
| C66 | H69 | 1.090822 |
| C66 | H68 | 1.090765 |
| C70 | H71 | 1.094362 |
| C70 | H73 | 1.091487 |
| C70 | H72 | 1.090779 |
| C74 | H75 | 1.093510 |
| C74 | H77 | 1.093158 |
| C74 | H76 | 1.092676 |
| C78 | H80 | 1.090700 |
| C78 | H81 | 1.093949 |
| C78 | H79 | 1.090635 |
| C82 | H83 | 1.093505 |
| C82 | H85 | 1.092723 |
| C82 | H84 | 1.093110 |
| C86 | H88 | 1.090933 |
| C86 | H87 | 1.094065 |
| C86 | H89 | 1.090569 |
| C90 | H93 | 1.092896 |
| C90 | H92 | 1.093367 |
| C90 | H91 | 1.092989 |
| C94 | H96 | 1.094066 |
| C94 | H97 | 1.090500 |
| C94 | H95 | 1.090870 |
| C98 | H99 | 1.092397 |
| C98 | H100 | 1.094039 |
| C98 | H101 | 1.093181 |
| C102 | H104 | 1.094814 |
| C102 | H105 | 1.090118 |
| C102 | H103 | 1.090108 |
| C106 | H108 | 1.092406 |
| C106 | H107 | 1.094038 |
| C106 | H109 | 1.093185 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1975.34 |
| volume | 6156.36 |
| SCREENING CHARGE: | |
| cosmo | 0.936325 |
| correction | 0.061489 |
| total | 0.997814 |
| ENERGIES [a.u.]: | |
| Total energy | -8069.3163598185965 |
| Total energy + OC corr. | -8069.3203943665 |
| Dielectric energy | -0.0598737671 |
| Diel. energy + OC corr. | -0.0639083151 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.253257 | 8.769033 | -1.484224 |
| y | -7.016506 | 7.133373 | 0.116867 |
| z | -4.103875 | 4.135099 | 0.031223 |
| μ [Debye] | 3.7850 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 12757.936913 | -13087.025722 | -329.088809 |
| yy | 11558.514850 | -11890.178200 | -331.663350 |
| zz | 5393.286947 | -5641.173433 | -247.886486 |
| xy | -86.087306 | 85.924096 | -0.163211 |
| xz | -51.785389 | 50.378231 | -1.407158 |
| yz | 38.127380 | -38.574053 | -0.446673 |
| 1/3 trace | -302.879548 |
| Anisotropy | 82.559814 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 251 |
| Occupied orbitals beta | 245 |
| Secondary orbitals alpha | 1712 |
| Secondary orbitals beta | 1718 |
| Number of basis functions | 1963 |
Final results
| Total energy b3-lyp | -8069.316359819 | Eh |
| D3 Dispersion correction | -0.231364900 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.057 | (expected value: 12.000) |
Report data
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