GENERAL INFO
| Title: | /Propyl_B3LYP 13_V_IV_5_OCH3_10_Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330312 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C30H70ClO15V5 |
| 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 |
|---|---|---|
| V1 | O10 | 2.029849 |
| V1 | O19 | 2.009666 |
| V1 | O6 | 1.573096 |
| V1 | O11 | 2.027310 |
| V1 | O13 | 2.011032 |
| V2 | O14 | 2.030818 |
| V2 | O11 | 2.019686 |
| V2 | O120 | 1.573924 |
| V2 | O13 | 2.005138 |
| V2 | O16 | 1.998444 |
| V3 | O7 | 1.574306 |
| V3 | O15 | 2.025115 |
| V3 | O17 | 2.039077 |
| V3 | O18 | 2.019669 |
| V3 | O12 | 2.003880 |
| V4 | O18 | 2.023704 |
| V4 | O12 | 1.999584 |
| V4 | O16 | 2.004726 |
| V4 | O8 | 1.572933 |
| V4 | O14 | 2.029889 |
| V5 | O10 | 2.015954 |
| V5 | O9 | 1.575024 |
| V5 | O19 | 2.020899 |
| V5 | O15 | 2.038540 |
| V5 | O17 | 2.040263 |
| O10 | C70 | 1.399567 |
| O11 | C80 | 1.399663 |
| O12 | C50 | 1.400807 |
| O13 | C40 | 1.402427 |
| O14 | C90 | 1.403280 |
| O15 | C60 | 1.410829 |
| O16 | C30 | 1.403674 |
| O17 | C110 | 1.400696 |
| O18 | C100 | 1.399725 |
| O19 | C20 | 1.403144 |
| C20 | H23 | 1.098971 |
| C20 | H22 | 1.096639 |
| C20 | C21 | 1.516809 |
| C21 | H26 | 1.093520 |
| C21 | C24 | 1.518919 |
| C21 | H25 | 1.093774 |
| C24 | H28 | 1.094686 |
| C24 | H29 | 1.092560 |
| C24 | H27 | 1.094536 |
| C30 | H32 | 1.099957 |
| C30 | H33 | 1.099954 |
| C30 | C31 | 1.517645 |
| C31 | H36 | 1.090216 |
| C31 | H35 | 1.089586 |
| C31 | C34 | 1.518060 |
| C34 | H39 | 1.095235 |
| C34 | H38 | 1.095190 |
| C34 | H37 | 1.091896 |
| C40 | H43 | 1.099221 |
| C40 | C41 | 1.516088 |
| C40 | H42 | 1.099045 |
| C41 | C44 | 1.518777 |
| C41 | H45 | 1.093602 |
| C41 | H46 | 1.093586 |
| C44 | H47 | 1.092516 |
| C44 | H48 | 1.094597 |
| C44 | H49 | 1.094552 |
| C50 | H52 | 1.099052 |
| C50 | C51 | 1.515815 |
| C50 | H53 | 1.099688 |
| C51 | C54 | 1.518737 |
| C51 | H55 | 1.093893 |
| C51 | H56 | 1.093619 |
| C54 | H58 | 1.092568 |
| C54 | H57 | 1.094574 |
| C54 | H59 | 1.094632 |
| C60 | H62 | 1.097632 |
| C60 | H63 | 1.098205 |
| C60 | C61 | 1.515185 |
| C61 | H65 | 1.096500 |
| C61 | C64 | 1.517313 |
| C61 | H66 | 1.094905 |
| C64 | H68 | 1.090428 |
| C64 | H69 | 1.094714 |
| C64 | H67 | 1.093326 |
| C70 | H73 | 1.098188 |
| C70 | C71 | 1.518241 |
| C70 | H72 | 1.097426 |
| C71 | H76 | 1.096580 |
| C71 | C74 | 1.518414 |
| C71 | H75 | 1.095011 |
| C74 | H78 | 1.094359 |
| C74 | H77 | 1.092845 |
| C74 | H79 | 1.091016 |
| C80 | H83 | 1.097115 |
| C80 | H82 | 1.097645 |
| C80 | C81 | 1.518209 |
| C81 | H85 | 1.096630 |
| C81 | H86 | 1.094939 |
| C81 | C84 | 1.518408 |
| C84 | H89 | 1.094424 |
| C84 | H88 | 1.090996 |
| C84 | H87 | 1.092836 |
| C90 | C91 | 1.516004 |
| C90 | H92 | 1.099731 |
| C90 | H93 | 1.099411 |
| C91 | H95 | 1.093394 |
| C91 | C94 | 1.518944 |
| C91 | H96 | 1.093427 |
| C94 | H97 | 1.092551 |
| C94 | H99 | 1.094634 |
| C94 | H98 | 1.094741 |
| C100 | C101 | 1.516425 |
| C100 | H102 | 1.100295 |
| C100 | H103 | 1.100412 |
| C101 | C104 | 1.517195 |
| C101 | H105 | 1.090830 |
| C101 | H106 | 1.091399 |
| C104 | H108 | 1.094789 |
| C104 | H109 | 1.092781 |
| C104 | H107 | 1.094798 |
| C110 | C111 | 1.516319 |
| C110 | H112 | 1.099434 |
| C110 | H113 | 1.099713 |
| C111 | H116 | 1.093741 |
| C111 | C114 | 1.518791 |
| C111 | H115 | 1.093953 |
| C114 | H118 | 1.094495 |
| C114 | H117 | 1.092568 |
| C114 | H119 | 1.094648 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 2200.62 |
| volume | 6678.43 |
| SCREENING CHARGE: | |
| cosmo | 0.932736 |
| correction | 0.065418 |
| total | 0.998154 |
| ENERGIES [a.u.]: | |
| Total energy | -7494.3921748436242 |
| Total energy + OC corr. | -7494.3958559565 |
| Dielectric energy | -0.0563210373 |
| Diel. energy + OC corr. | -0.0600021502 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.731124 | 74.656936 | -0.074188 |
| y | -7.278508 | 6.663918 | -0.614590 |
| z | 6.635642 | -6.265507 | 0.370135 |
| μ [Debye] | 1.8333 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11496.314240 | -11822.942068 | -326.627829 |
| yy | 12060.806009 | -12385.767772 | -324.961763 |
| zz | 7882.027284 | -8159.982849 | -277.955565 |
| xy | -308.804597 | 306.436100 | -2.368497 |
| xz | 272.844133 | -276.260089 | -3.415957 |
| yz | 244.042230 | -241.177445 | 2.864785 |
| 1/3 trace | -309.848386 |
| Anisotropy | 48.653164 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 254 |
| Occupied orbitals beta | 249 |
| Secondary orbitals alpha | 1823 |
| Secondary orbitals beta | 1828 |
| Number of basis functions | 2077 |
Final results
| Total energy b3-lyp | -7494.392174844 | Eh |
| D3 Dispersion correction | -0.248883669 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.799 | (expected value: 8.750) |
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