GENERAL INFO
| Title: | nitromethane_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488897 |
| Program: | TURBOMOLE 7.7.1 |
| Author: | Schmoltzi, Lisa: Kästner, Johannes |
| Formula: | CH3NO2 |
| 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 |
|---|---|---|
| C1 | N5 | 1.485585 |
| C1 | H2 | 1.086660 |
| C1 | H3 | 1.086904 |
| C1 | H4 | 1.084363 |
| N5 | O6 | 1.204988 |
| N5 | O7 | 1.203892 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 311.86 |
| volume | 461.45 |
| SCREENING CHARGE: | |
| cosmo | -0.016101 |
| correction | 0.015801 |
| total | -0.000300 |
| ENERGIES [a.u.]: | |
| Total energy | -245.0179761064008 |
| Total energy + OC corr. | -245.0179862633 |
| Dielectric energy | -0.0134178602 |
| Diel. energy + OC corr. | -0.0134280171 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.651752 | 28.637047 | -0.014705 |
| y | -0.022843 | 0.030590 | 0.007747 |
| z | -358.311150 | 360.028093 | 1.716943 |
| μ [Debye] | 4.3642 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 31.251009 | -47.159505 | -15.908497 |
| yy | 71.505847 | -91.621711 | -20.115864 |
| zz | 4108.882721 | -4163.540463 | -54.657742 |
| xy | -0.147775 | 0.152208 | 0.004433 |
| xz | 320.096420 | -321.475017 | -1.378597 |
| yz | -0.465713 | 0.349194 | -0.116519 |
| 1/3 trace | -30.227368 |
| Anisotropy | 36.904146 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 16 |
| Occupied orbitals beta | 16 |
| Secondary orbitals alpha | 126 |
| Secondary orbitals beta | 126 |
| Number of basis functions | 142 |
Final results
| Total energy b3-lyp | -245.0179761064 | Eh |
| Empirical dispersive energy correction | -0.005877150 | |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
Report data
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