GENERAL INFO
| Title: | NO2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193875 |
| Program: | Orca 4.0.0.2 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | NO2 |
| Calculation type: | Geometry optimization |
| Method: | RI-MP2 |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | O3 | 1.199855 |
| N1 | O2 | 1.199855 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -204.33594163 | Eh |
| Nuclear Repulsion | 64.23670530 | Eh |
| Electronic Energy | -268.57264693 | Eh |
| One Electron Energy | -407.17186917 | Eh |
| Two Electron Energy | 138.59922224 | Eh |
| Potential Energy | -408.49067742 | Eh |
| Kinetic Energy | 204.15473580 | Eh |
| Virial Ratio | 2.00088759 | |
| MP2 Energy | -205.01092703 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00000 | 0.00000 | 0.00000 |
| y | 0.00000 | -0.00000 | -0.00000 |
| z | -0.00242 | 0.07468 | 0.07225 |
| μ [Debye] | 0.18365 |
Final results
| Total Energy | -204.33594163 | Eh |
| Nuclear Repulsion | 64.2367053 | Eh |
| <S^2> | 0.771 | (expected value: 0.75) |
| MP2 Energy | -205.01092703 | Eh |
Report data
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