GENERAL INFO
| Title: | Pr(OH)(NO3)3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193894 |
| Program: | Orca 4.0.1 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | HN3O10Pr |
| Calculation type: | Geometry optimization |
| Method: | RI-MP2 |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Pr1 | O5 | 2.506506 |
| Pr1 | O7 | 2.497916 |
| Pr1 | O2 | 2.497334 |
| Pr1 | O3 | 2.466522 |
| Pr1 | O6 | 2.465651 |
| Pr1 | O4 | 2.457311 |
| Pr1 | O8 | 2.126490 |
| O2 | N11 | 1.274094 |
| O3 | N11 | 1.280422 |
| O4 | N9 | 1.280420 |
| O5 | N9 | 1.273781 |
| O6 | N10 | 1.280399 |
| O7 | N10 | 1.273973 |
| O8 | H15 | 0.959149 |
| N9 | O12 | 1.219397 |
| N10 | O14 | 1.219459 |
| N11 | O13 | 1.219400 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -10322.65347409 | Eh |
| Nuclear Repulsion | 1944.56262481 | Eh |
| Electronic Energy | -12267.21609890 | Eh |
| One Electron Energy | -17929.68757789 | Eh |
| Two Electron Energy | 5662.47147900 | Eh |
| Potential Energy | -21234.81129923 | Eh |
| Kinetic Energy | 10912.15782514 | Eh |
| Virial Ratio | 1.94597729 | |
| MP2 Energy | -10326.35384439 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.08446 | -6.09719 | -1.01273 |
| y | -1.60031 | 1.88076 | 0.28046 |
| z | 4.60529 | -5.41804 | -0.81275 |
| μ [Debye] | 3.37670 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -10322.65347409 | Eh |
| Nuclear Repulsion | 1944.56262481 | Eh |
| <S^2> | 2.002 | (expected value: 2) |
| MP2 Energy | -10326.35384439 | Eh |
Report data
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