GENERAL INFO
| Title: | /Ethyl_Solvation 13_V_IV_5_OCH3_10_Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330381 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C20H50ClO15V5 |
| 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 | -1 |
| Multiplicity | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V2 | O7 | 1.573106 |
| V2 | O13 | 2.032590 |
| V2 | O12 | 2.033772 |
| V2 | O21 | 2.013069 |
| V2 | O15 | 2.016275 |
| V3 | O8 | 1.574700 |
| V3 | O15 | 2.008973 |
| V3 | O16 | 2.040463 |
| V3 | O18 | 1.994372 |
| V3 | O13 | 2.018029 |
| V4 | O9 | 1.573905 |
| V4 | O17 | 1.996121 |
| V4 | O19 | 2.038638 |
| V4 | O20 | 2.022972 |
| V4 | O14 | 2.021849 |
| V5 | O10 | 1.573911 |
| V5 | O16 | 2.041948 |
| V5 | O20 | 2.020319 |
| V5 | O18 | 1.993023 |
| V5 | O14 | 2.018893 |
| V6 | O11 | 1.574252 |
| V6 | O17 | 1.991195 |
| V6 | O19 | 2.041955 |
| V6 | O12 | 2.023519 |
| V6 | O21 | 2.006436 |
| O12 | C22 | 1.400669 |
| O13 | C25 | 1.400484 |
| O14 | C26 | 1.409760 |
| O15 | C31 | 1.407019 |
| O16 | C34 | 1.406454 |
| O17 | C35 | 1.402962 |
| O18 | C40 | 1.402530 |
| O19 | C41 | 1.405910 |
| O20 | C45 | 1.400758 |
| O21 | C46 | 1.406725 |
| C22 | H24 | 1.095541 |
| C22 | C64 | 1.514864 |
| C22 | H23 | 1.098161 |
| C25 | H28 | 1.095564 |
| C25 | C68 | 1.514913 |
| C25 | H29 | 1.098486 |
| C26 | H27 | 1.098084 |
| C26 | C88 | 1.514143 |
| C26 | H30 | 1.098462 |
| C31 | H32 | 1.097296 |
| C31 | C80 | 1.513880 |
| C31 | H33 | 1.097549 |
| C34 | C52 | 1.514134 |
| C34 | H38 | 1.098259 |
| C34 | H36 | 1.098316 |
| C35 | H37 | 1.098672 |
| C35 | H39 | 1.098418 |
| C35 | C72 | 1.514386 |
| C40 | H51 | 1.094586 |
| C40 | H43 | 1.095014 |
| C40 | C84 | 1.514014 |
| C41 | H42 | 1.098415 |
| C41 | C60 | 1.514021 |
| C41 | H44 | 1.098263 |
| C45 | C56 | 1.515012 |
| C45 | H49 | 1.098925 |
| C45 | H47 | 1.098958 |
| C46 | H50 | 1.097812 |
| C46 | C76 | 1.513760 |
| C46 | H48 | 1.097825 |
| C52 | H55 | 1.094513 |
| C52 | H54 | 1.091512 |
| C52 | H53 | 1.091356 |
| C56 | H59 | 1.090321 |
| C56 | H58 | 1.094224 |
| C56 | H57 | 1.090188 |
| C60 | H61 | 1.091316 |
| C60 | H62 | 1.094543 |
| C60 | H63 | 1.091419 |
| C64 | H66 | 1.092204 |
| C64 | H67 | 1.094010 |
| C64 | H65 | 1.092180 |
| C68 | H69 | 1.092058 |
| C68 | H70 | 1.092154 |
| C68 | H71 | 1.094011 |
| C72 | H74 | 1.094425 |
| C72 | H75 | 1.089888 |
| C72 | H73 | 1.087565 |
| C76 | H78 | 1.091442 |
| C76 | H77 | 1.094405 |
| C76 | H79 | 1.091269 |
| C80 | H81 | 1.094360 |
| C80 | H83 | 1.091660 |
| C80 | H82 | 1.091331 |
| C84 | H86 | 1.092225 |
| C84 | H87 | 1.093992 |
| C84 | H85 | 1.092746 |
| C88 | H89 | 1.090893 |
| C88 | H90 | 1.094471 |
| C88 | H91 | 1.091023 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1730.49 |
| volume | 5276.96 |
| SCREENING CHARGE: | |
| cosmo | 0.943794 |
| correction | 0.054278 |
| total | 0.998072 |
| ENERGIES [a.u.]: | |
| Total energy | -7099.3643094240515 |
| Total energy + OC corr. | -7099.3679231929 |
| Dielectric energy | -0.0579847097 |
| Diel. energy + OC corr. | -0.0615984786 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.193660 | -12.201379 | -0.007719 |
| y | -54.019422 | 54.031308 | 0.011886 |
| z | 5.340190 | -5.394669 | -0.054478 |
| μ [Debye] | 0.1431 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 8278.663176 | -8552.952571 | -274.289395 |
| yy | 7763.102708 | -8036.656785 | -273.554077 |
| zz | 4377.089865 | -4594.107340 | -217.017475 |
| xy | -280.795882 | 282.135550 | 1.339668 |
| xz | -234.162704 | 240.245205 | 6.082501 |
| yz | -242.469443 | 244.543803 | 2.074359 |
| 1/3 trace | -254.953649 |
| Anisotropy | 58.032610 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 214 |
| Occupied orbitals beta | 209 |
| Secondary orbitals alpha | 1433 |
| Secondary orbitals beta | 1438 |
| Number of basis functions | 1647 |
Final results
| Total energy pbe0 | -7099.364309424 | Eh |
| D3 Dispersion correction | -0.126600524 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.814 | (expected value: 8.750) |
Report data
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