GENERAL INFO
| Title: | /Ethyl_B3LYP 12_V_IV_5_OCH3_10_HOCH3_2_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330323 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C24H62FO17V5 |
| 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 | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | V5 | 2.126384 |
| V2 | O7 | 1.575384 |
| V2 | O16 | 1.986552 |
| V2 | O14 | 1.957180 |
| V2 | O23 | 1.957723 |
| V2 | O12 | 1.986733 |
| V3 | O14 | 1.973465 |
| V3 | O16 | 2.001660 |
| V3 | O8 | 1.574820 |
| V3 | O20 | 1.929621 |
| V3 | O18 | 2.011092 |
| V4 | O17 | 2.100401 |
| V4 | O9 | 1.581754 |
| V4 | O15 | 1.957169 |
| V4 | O21 | 2.026437 |
| V4 | O19 | 1.999974 |
| V5 | O10 | 1.584398 |
| V5 | O22 | 1.960757 |
| V5 | O18 | 2.048465 |
| V5 | O13 | 2.084582 |
| V5 | O20 | 2.041520 |
| V6 | O19 | 1.967987 |
| V6 | O23 | 1.986384 |
| V6 | O11 | 1.575794 |
| V6 | O21 | 1.931820 |
| V6 | O12 | 2.001857 |
| O12 | C24 | 1.410119 |
| O13 | H62 | 1.048844 |
| O13 | C56 | 1.416019 |
| O14 | C27 | 1.411544 |
| O15 | C28 | 1.392517 |
| O16 | C32 | 1.408243 |
| O17 | H63 | 1.053463 |
| O17 | C33 | 1.411506 |
| O18 | C39 | 1.419701 |
| O19 | C40 | 1.406137 |
| O20 | C45 | 1.405911 |
| O21 | C46 | 1.403923 |
| O22 | C50 | 1.391156 |
| O23 | C51 | 1.414031 |
| C24 | C76 | 1.512760 |
| C24 | H25 | 1.097546 |
| C24 | H26 | 1.097896 |
| C27 | H30 | 1.090519 |
| C27 | H29 | 1.090762 |
| C27 | C72 | 1.511180 |
| C28 | H60 | 1.101840 |
| C28 | H31 | 1.099336 |
| C28 | C84 | 1.518177 |
| C32 | C96 | 1.512965 |
| C32 | H34 | 1.096410 |
| C32 | H36 | 1.097161 |
| C33 | H37 | 1.097494 |
| C33 | H38 | 1.091082 |
| C33 | C35 | 1.514702 |
| C35 | H105 | 1.094090 |
| C35 | H106 | 1.092383 |
| C35 | H104 | 1.091644 |
| C39 | H43 | 1.093297 |
| C39 | H41 | 1.095604 |
| C39 | C68 | 1.512731 |
| C40 | H42 | 1.096139 |
| C40 | C88 | 1.513174 |
| C40 | H44 | 1.095451 |
| C45 | H48 | 1.096483 |
| C45 | C100 | 1.513496 |
| C45 | H61 | 1.094930 |
| C46 | H47 | 1.093112 |
| C46 | C80 | 1.512647 |
| C46 | H49 | 1.094640 |
| C50 | H54 | 1.102728 |
| C50 | C64 | 1.520223 |
| C50 | H52 | 1.099285 |
| C51 | H55 | 1.095513 |
| C51 | C92 | 1.509878 |
| C51 | H53 | 1.096260 |
| C56 | H57 | 1.095705 |
| C56 | H58 | 1.095253 |
| C56 | C59 | 1.510747 |
| C59 | H109 | 1.090837 |
| C59 | H108 | 1.093945 |
| C59 | H107 | 1.093107 |
| C64 | H66 | 1.090874 |
| C64 | H65 | 1.094732 |
| C64 | H67 | 1.092605 |
| C68 | H71 | 1.091262 |
| C68 | H69 | 1.092677 |
| C68 | H70 | 1.093895 |
| C72 | H73 | 1.093651 |
| C72 | H74 | 1.091988 |
| C72 | H75 | 1.093380 |
| C76 | H77 | 1.091294 |
| C76 | H78 | 1.094065 |
| C76 | H79 | 1.091280 |
| C80 | H81 | 1.091184 |
| C80 | H82 | 1.094255 |
| C80 | H83 | 1.092868 |
| C84 | H87 | 1.090762 |
| C84 | H86 | 1.093215 |
| C84 | H85 | 1.094839 |
| C88 | H89 | 1.094369 |
| C88 | H91 | 1.091893 |
| C88 | H90 | 1.090531 |
| C92 | H94 | 1.094118 |
| C92 | H93 | 1.088046 |
| C92 | H95 | 1.085909 |
| C96 | H99 | 1.091424 |
| C96 | H98 | 1.094052 |
| C96 | H97 | 1.091397 |
| C100 | H103 | 1.091193 |
| C100 | H101 | 1.094137 |
| C100 | H102 | 1.093231 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1922.73 |
| volume | 6106.54 |
| SCREENING CHARGE: | |
| cosmo | 0.937159 |
| correction | 0.060868 |
| total | 0.998026 |
| ENERGIES [a.u.]: | |
| Total energy | -7051.1660759668066 |
| Total energy + OC corr. | -7051.1700480189 |
| Dielectric energy | -0.0566676389 |
| Diel. energy + OC corr. | -0.0606396910 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -55.485755 | 55.763574 | 0.277819 |
| y | -59.686688 | 59.021249 | -0.665439 |
| z | -14.776957 | 14.966295 | 0.189338 |
| μ [Debye] | 1.8950 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 10333.078129 | -10641.619377 | -308.541248 |
| yy | 10818.591078 | -11111.007175 | -292.416097 |
| zz | 5696.590873 | -5943.055054 | -246.464181 |
| xy | 756.215960 | -748.362261 | 7.853699 |
| xz | -230.932060 | 233.038767 | 2.106707 |
| yz | -784.607776 | 791.681473 | 7.073698 |
| 1/3 trace | -282.473842 |
| Anisotropy | 58.830678 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 236 |
| Occupied orbitals beta | 231 |
| Secondary orbitals alpha | 1663 |
| Secondary orbitals beta | 1668 |
| Number of basis functions | 1899 |
Final results
| Total energy b3-lyp | -7051.166075967 | Eh |
| D3 Dispersion correction | -0.232741751 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.799 | (expected value: 8.750) |
Report data
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