GENERAL INFO
| Title: | /Ethyl_B3LYP 13_V_IV_5_OCH3_10_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330326 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C20H50FO15V5 |
| 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 |
|---|---|---|
| V2 | O7 | 1.576284 |
| V2 | O13 | 1.973598 |
| V2 | O15 | 1.996790 |
| V2 | O21 | 1.976184 |
| V2 | O12 | 1.995662 |
| V3 | O8 | 1.575013 |
| V3 | O13 | 1.978824 |
| V3 | O15 | 2.001722 |
| V3 | O18 | 1.985082 |
| V3 | O16 | 2.004918 |
| V4 | O14 | 1.988911 |
| V4 | O9 | 1.575334 |
| V4 | O19 | 1.979987 |
| V4 | O20 | 1.973424 |
| V4 | O17 | 1.982439 |
| V5 | O14 | 1.985894 |
| V5 | O18 | 1.960028 |
| V5 | O10 | 1.574830 |
| V5 | O20 | 1.967769 |
| V5 | O16 | 1.992502 |
| V6 | O21 | 1.976763 |
| V6 | O12 | 1.993808 |
| V6 | O11 | 1.577791 |
| V6 | O17 | 1.996238 |
| V6 | O19 | 1.992781 |
| O12 | C22 | 1.405124 |
| O13 | C25 | 1.400928 |
| O14 | C26 | 1.405133 |
| O15 | C31 | 1.407326 |
| O16 | C34 | 1.408599 |
| O17 | C35 | 1.403302 |
| O18 | C40 | 1.403163 |
| O19 | C41 | 1.403235 |
| O20 | C45 | 1.403100 |
| O21 | C46 | 1.399986 |
| C22 | H24 | 1.098213 |
| C22 | H23 | 1.098233 |
| C22 | C64 | 1.514101 |
| C25 | H28 | 1.099010 |
| C25 | H29 | 1.098328 |
| C25 | C68 | 1.514148 |
| C26 | H27 | 1.097523 |
| C26 | C88 | 1.513445 |
| C26 | H30 | 1.097330 |
| C31 | H32 | 1.098131 |
| C31 | C80 | 1.514154 |
| C31 | H33 | 1.098768 |
| C34 | H38 | 1.097495 |
| C34 | H36 | 1.098785 |
| C34 | C52 | 1.513875 |
| C35 | H37 | 1.096535 |
| C35 | C72 | 1.513708 |
| C35 | H39 | 1.097676 |
| C40 | C84 | 1.513464 |
| C40 | H51 | 1.098578 |
| C40 | H43 | 1.097896 |
| C41 | H42 | 1.096804 |
| C41 | C60 | 1.513574 |
| C41 | H44 | 1.097396 |
| C45 | H49 | 1.093956 |
| C45 | C56 | 1.513609 |
| C45 | H47 | 1.093406 |
| C46 | C76 | 1.514276 |
| C46 | H48 | 1.094573 |
| C46 | H50 | 1.095272 |
| C52 | H54 | 1.091224 |
| C52 | H53 | 1.094437 |
| C52 | H55 | 1.090783 |
| C56 | H58 | 1.092235 |
| C56 | H57 | 1.092889 |
| C56 | H59 | 1.093909 |
| C60 | H63 | 1.091887 |
| C60 | H61 | 1.094237 |
| C60 | H62 | 1.091133 |
| C64 | H67 | 1.091287 |
| C64 | H65 | 1.091447 |
| C64 | H66 | 1.094473 |
| C68 | H71 | 1.094560 |
| C68 | H69 | 1.089843 |
| C68 | H70 | 1.087853 |
| C72 | H74 | 1.094256 |
| C72 | H75 | 1.091483 |
| C72 | H73 | 1.091555 |
| C76 | H79 | 1.092209 |
| C76 | H77 | 1.094075 |
| C76 | H78 | 1.092888 |
| C80 | H82 | 1.094548 |
| C80 | H83 | 1.091153 |
| C80 | H81 | 1.090669 |
| C84 | H87 | 1.087397 |
| C84 | H85 | 1.094516 |
| C84 | H86 | 1.089684 |
| C88 | H91 | 1.094201 |
| C88 | H90 | 1.091658 |
| C88 | H89 | 1.091731 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1718.74 |
| volume | 5217.18 |
| SCREENING CHARGE: | |
| cosmo | 0.940993 |
| correction | 0.057020 |
| total | 0.998013 |
| ENERGIES [a.u.]: | |
| Total energy | -6741.0966208030113 |
| Total energy + OC corr. | -6741.1004070079 |
| Dielectric energy | -0.0581137088 |
| Diel. energy + OC corr. | -0.0618999137 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.616343 | -9.904596 | -0.288253 |
| y | -40.739542 | 40.281277 | -0.458265 |
| z | -17.601322 | 17.708438 | 0.107115 |
| μ [Debye] | 1.4027 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 7747.041780 | -8016.978900 | -269.937120 |
| yy | 7740.335947 | -8007.525143 | -267.189196 |
| zz | 4253.350795 | -4466.440699 | -213.089904 |
| xy | 10.681713 | -10.593051 | 0.088662 |
| xz | -231.181240 | 237.647270 | 6.466030 |
| yz | -57.522265 | 57.293534 | -0.228732 |
| 1/3 trace | -250.072073 |
| Anisotropy | 56.644102 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 210 |
| Occupied orbitals beta | 205 |
| Secondary orbitals alpha | 1431 |
| Secondary orbitals beta | 1436 |
| Number of basis functions | 1641 |
Final results
| Total energy b3-lyp | -6741.096620803 | Eh |
| D3 Dispersion correction | -0.200022477 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.797 | (expected value: 8.750) |
Report data
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