GENERAL INFO
| Title: | NO3_COSMO |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/69791 |
| Program: | TURBOMOLE 7.0 |
| Author: | Aragay, Gemma |
| Formula: | NO3 |
| Calculation type: | Geometry optimization |
| Method(s): | DFT (b-p, ri-j, gridsize:m3) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -1 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | O2 | 1.265480 |
| N1 | O3 | 1.265189 |
| N1 | O4 | 1.265255 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 271.78 |
| volume | 386.50 |
| SCREENING CHARGE: | |
| cosmo | 0.995640 |
| correction | 0.003697 |
| total | 0.999337 |
| ENERGIES [a.u.]: | |
| Total energy | -280.2759364358 |
| Total energy + OC corr. | -280.2766634594 |
| Dielectric energy | -0.1012340528 |
| Diel. energy + OC corr. | -0.1019610764 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -56.453305 | 58.273818 | 1.820514 |
| y | 63.197842 | -65.236818 | -2.038976 |
| z | 192.264645 | -198.467105 | -6.202459 |
| μ [Debye] | 17.2281 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 121.949798 | -142.579220 | -20.629422 |
| yy | 197.412330 | -222.947782 | -25.535451 |
| zz | 1241.937969 | -1300.218343 | -58.280374 |
| xy | -116.427504 | 120.249491 | 3.821987 |
| xz | -319.386218 | 328.150767 | 8.764549 |
| yz | 392.793158 | -405.508281 | -12.715123 |
| 1/3 trace | -34.815082 |
| Anisotropy | 44.902610 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals | 16 |
| Secondary orbitals | 40 |
| Number of basis functions | 56 |
Final results
| Total energy b-p | -280.2759364358 | Eh |
| Empirical dispersive energy correction | -0.002330982 |
Report data
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