GENERAL INFO
| Title: | allyl_radical-sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322253 |
| Program: | TURBOMOLE 7.3 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C3H5 |
| Calculation type: | Single point |
| Method(s): | U-DFT (pbe0, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | cs |
| Symmetry operators: | c1(z) mirror plane sigma(xy) |
| Charge | 0 |
| Multiplicity | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.096608 |
| C1 | C4 | 1.386734 |
| C1 | H3 | 1.094415 |
| C4 | H5 | 1.098590 |
| C4 | C6 | 1.386734 |
| C6 | H8 | 1.096608 |
| C6 | H7 | 1.094415 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 324.86 |
| volume | 495.13 |
| SCREENING CHARGE: | |
| cosmo | -0.023222 |
| correction | 0.022716 |
| total | -0.000505 |
| ENERGIES [a.u.]: | |
| Total energy | -117.1544312314097 |
| Total energy + OC corr. | -117.1544383270 |
| Dielectric energy | -0.0016054950 |
| Diel. energy + OC corr. | -0.0016125906 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.082574 | 1.063483 | -0.019091 |
| y | 0.850029 | -0.835937 | 0.014092 |
| z | -0.000000 | 0.000000 | 0.000000 |
| μ [Debye] | 0.0603 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 17.020876 | -31.388631 | -14.367755 |
| yy | 10.300163 | -25.603272 | -15.303109 |
| zz | 110.400477 | -123.542755 | -13.142278 |
| xy | -13.240751 | 11.400197 | -1.840554 |
| xz | -0.000000 | 0.000000 | 0.000000 |
| yz | -0.000000 | -0.000000 | -0.000000 |
| 1/3 trace | -14.271047 |
| Anisotropy | 3.699440 |
Orbitals specifications
| Serial | 1 | 2 |
| Label | a' | a" |
| Occupied orbitals alpha | 7 | 5 |
| Occupied orbitals beta | 7 | 4 |
| Secondary orbitals alpha | 62 | 49 |
| Secondary orbitals beta | 62 | 50 |
| Number of basis functions | 69 | 54 |
Final results
| Total energy pbe0 | -117.1544312314 | Eh |
| D3 Dispersion correction | -0.001287724 | |
| Multiplicity (from alpha-beta) | 2 | |
| <S^2> | 0.790 | (expected value: 0.750) |
Report data
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