GENERAL INFO
| Title: | Nd(OH)(NO3)3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193883 |
| Program: | Orca 4.0.1 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | HN3NdO10 |
| Calculation type: | Geometry optimization |
| Method: | RI-MP2 |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Nd1 | O5 | 2.527833 |
| Nd1 | O7 | 2.492239 |
| Nd1 | O2 | 2.490942 |
| Nd1 | O6 | 2.440639 |
| Nd1 | O3 | 2.440486 |
| Nd1 | O4 | 2.422263 |
| Nd1 | O8 | 2.114927 |
| O2 | N11 | 1.272664 |
| O3 | N11 | 1.281961 |
| O4 | N9 | 1.284582 |
| O5 | N9 | 1.269593 |
| O6 | N10 | 1.281963 |
| O7 | N10 | 1.272771 |
| O8 | H15 | 0.959388 |
| N9 | O12 | 1.219809 |
| N10 | O14 | 1.219224 |
| N11 | O13 | 1.219233 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -10722.77862890 | Eh |
| Nuclear Repulsion | 1963.29213126 | Eh |
| Electronic Energy | -12686.07076016 | Eh |
| One Electron Energy | -18511.37463498 | Eh |
| Two Electron Energy | 5825.30387482 | Eh |
| Potential Energy | -22081.97289455 | Eh |
| Kinetic Energy | 11359.19426565 | Eh |
| Virial Ratio | 1.94397352 | |
| MP2 Energy | -10726.46512907 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.16846 | -6.16170 | -0.99323 |
| y | -1.91065 | 2.20898 | 0.29833 |
| z | 5.24836 | -6.06552 | -0.81716 |
| μ [Debye] | 3.35600 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -10722.7786289 | Eh |
| Nuclear Repulsion | 1963.29213126 | Eh |
| <S^2> | 3.752 | (expected value: 3.75) |
| MP2 Energy | -10726.46512907 | Eh |
Report data
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