GENERAL INFO
| Title: | R_product_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488899 |
| 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 | 1.083145 |
| C2 | C7 | 1.412561 |
| C2 | C3 | 1.366755 |
| C3 | H12 | 1.081839 |
| C3 | C4 | 1.409106 |
| C4 | H13 | 1.081863 |
| C4 | C5 | 1.366591 |
| C5 | C6 | 1.412960 |
| C5 | H14 | 1.083197 |
| C6 | C7 | 1.417046 |
| C6 | C11 | 1.412638 |
| C7 | C8 | 1.413452 |
| C8 | H17 | 1.083308 |
| C8 | C9 | 1.365055 |
| C9 | H16 | 1.082537 |
| C9 | C10 | 1.413955 |
| C10 | C11 | 1.368368 |
| C10 | C18 | 1.510998 |
| C11 | H15 | 1.085452 |
| C18 | H19 | 1.098054 |
| C18 | O23 | 1.401904 |
| C18 | C20 | 1.518445 |
| C20 | H22 | 1.090501 |
| C20 | H21 | 1.088271 |
| C20 | N25 | 1.495604 |
| O23 | H24 | 0.960503 |
| N25 | O26 | 1.202611 |
| N25 | O27 | 1.205685 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 853.70 |
| volume | 1688.34 |
| SCREENING CHARGE: | |
| cosmo | -0.033359 |
| correction | 0.032551 |
| total | -0.000807 |
| ENERGIES [a.u.]: | |
| Total energy | -744.1794096696150 |
| Total energy + OC corr. | -744.1794659944 |
| Dielectric energy | -0.0218851341 |
| Diel. energy + OC corr. | -0.0219414589 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1057.151565 | 1057.064301 | -0.087263 |
| y | -603.637147 | 605.571507 | 1.934359 |
| z | 212.250809 | -213.659232 | -1.408423 |
| μ [Debye] | 6.0859 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 10057.567573 | -10122.341075 | -64.773502 |
| yy | 5653.007973 | -5752.929328 | -99.921354 |
| zz | 2207.982808 | -2287.559978 | -79.577170 |
| xy | 5775.906581 | -5790.746953 | -14.840372 |
| xz | -1943.236676 | 1955.839077 | 12.602401 |
| yz | -2817.643467 | 2839.989600 | 22.346134 |
| 1/3 trace | -81.424009 |
| Anisotropy | 59.744652 |
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 | -744.1794096696 | Eh |
| Empirical dispersive energy correction | -0.056188590 | |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
Report data
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