GENERAL INFO
| Title: | L1-sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322265 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C7H9N2 |
| 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 | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C3 | 1.367607 |
| N1 | C2 | 1.297175 |
| C2 | H4 | 1.103629 |
| C2 | C6 | 1.511754 |
| C3 | C7 | 1.410846 |
| C3 | H5 | 1.098796 |
| C6 | H17 | 1.110804 |
| C6 | N9 | 1.456547 |
| C6 | C10 | 1.548390 |
| C7 | H8 | 1.108116 |
| C7 | N9 | 1.314522 |
| C10 | H18 | 1.109486 |
| C10 | H16 | 1.110416 |
| C10 | C11 | 1.494088 |
| C11 | H15 | 1.103527 |
| C11 | C12 | 1.338890 |
| C12 | H14 | 1.097907 |
| C12 | H13 | 1.095498 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 577.98 |
| volume | 1094.90 |
| SCREENING CHARGE: | |
| cosmo | 0.958454 |
| correction | 0.039617 |
| total | 0.998071 |
| ENERGIES [a.u.]: | |
| Total energy | -381.3519796062426 |
| Total energy + OC corr. | -381.3549979276 |
| Dielectric energy | -0.0446348711 |
| Diel. energy + OC corr. | -0.0476531924 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.321363 | 37.768322 | 2.446959 |
| y | 7.190121 | -7.655701 | -0.465581 |
| z | 5.311782 | -5.653926 | -0.342144 |
| μ [Debye] | 6.3906 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 648.230070 | -702.760049 | -54.529979 |
| yy | 261.089833 | -312.765441 | -51.675608 |
| zz | 172.527511 | -219.619237 | -47.091726 |
| xy | -160.302268 | 161.167558 | 0.865291 |
| xz | -198.206751 | 201.031994 | 2.825242 |
| yz | 68.451863 | -64.409958 | 4.041905 |
| 1/3 trace | -51.099104 |
| Anisotropy | 10.837281 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 33 |
| Occupied orbitals beta | 33 |
| Secondary orbitals alpha | 300 |
| Secondary orbitals beta | 300 |
| Number of basis functions | 333 |
Final results
| Total energy pbe0 | -381.3519796062 | Eh |
| D3 Dispersion correction | -0.008403767 | |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
Report data
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