GENERAL INFO
| Title: | S_product_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488900 |
| Program: | TURBOMOLE 7.7.1 |
| Author: | Schmoltzi, Lisa: Kästner, Johannes |
| Formula: | C12H11NO3 |
| Calculation type: | Single point |
| Method(s): | U-DFT (b3-lyp, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -0 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | C2 | 1.083132 |
| C2 | C7 | 1.412453 |
| C2 | C3 | 1.366737 |
| C3 | H12 | 1.081819 |
| C3 | C4 | 1.409164 |
| C4 | H13 | 1.081852 |
| C4 | C5 | 1.366610 |
| C5 | C6 | 1.412885 |
| C5 | H14 | 1.083269 |
| C6 | C7 | 1.416957 |
| C6 | C11 | 1.412666 |
| C7 | C8 | 1.413467 |
| C8 | H17 | 1.083283 |
| C8 | C9 | 1.364970 |
| C9 | H16 | 1.082552 |
| C9 | C10 | 1.413978 |
| C10 | C11 | 1.368330 |
| C10 | C18 | 1.511038 |
| C11 | H15 | 1.085427 |
| C18 | H19 | 1.098014 |
| C18 | O23 | 1.401865 |
| C18 | C20 | 1.518467 |
| C20 | H22 | 1.088219 |
| C20 | H21 | 1.090534 |
| C20 | N25 | 1.495688 |
| O23 | H24 | 0.960475 |
| N25 | O26 | 1.202609 |
| N25 | O27 | 1.205711 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 854.93 |
| volume | 1702.12 |
| SCREENING CHARGE: | |
| cosmo | -0.033383 |
| correction | 0.032587 |
| total | -0.000796 |
| ENERGIES [a.u.]: | |
| Total energy | -744.1794189601502 |
| Total energy + OC corr. | -744.1794621666 |
| Dielectric energy | -0.0219055125 |
| Diel. energy + OC corr. | -0.0219487190 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1019.827199 | 1019.912776 | 0.085577 |
| y | -603.635621 | 605.571181 | 1.935560 |
| z | 212.253602 | -213.660443 | -1.406841 |
| μ [Debye] | 6.0858 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 9377.479773 | -9445.417561 | -67.937788 |
| yy | 5653.768071 | -5753.711881 | -99.943810 |
| zz | 2207.933611 | -2287.486160 | -79.552550 |
| xy | 5222.662588 | -5243.072177 | -20.409589 |
| xz | -1923.637811 | 1936.675024 | 13.037213 |
| yz | -2818.184270 | 2840.532798 | 22.348528 |
| 1/3 trace | -82.478049 |
| Anisotropy | 63.604062 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 57 |
| Occupied orbitals beta | 57 |
| Secondary orbitals alpha | 505 |
| Secondary orbitals beta | 505 |
| Number of basis functions | 562 |
Final results
| Total energy b3-lyp | -744.1794189602 | Eh |
| Empirical dispersive energy correction | -0.056187390 | |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
Report data
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