Title: | cis_NdO2(NO3)2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193880 |
Program: | Orca 4.0.1 - RELEASE |
Author: | Bandeira, Nuno |
Formula: | N2NdO8 |
Calculation type: | Geometry optimization |
Method: | RI-MP2 mp2 |
Multiplicity | 6 |
Charge | -1 |
Atom1 | Atom2 | Distance |
---|---|---|
Nd1 | O3 | 2.492591 |
Nd1 | O5 | 2.489066 |
Nd1 | O6 | 2.455112 |
Nd1 | O2 | 2.443024 |
Nd1 | O7 | 2.217901 |
Nd1 | O4 | 2.209161 |
O2 | N9 | 1.282254 |
O3 | N9 | 1.272364 |
O5 | N8 | 1.273113 |
O6 | N8 | 1.281327 |
N8 | O11 | 1.219201 |
N9 | O10 | 1.219212 |
Value | Units | |
---|---|---|
Total Energy | -10517.72964142 | Eh |
Nuclear Repulsion | 1397.15357471 | Eh |
Electronic Energy | -11914.88321612 | Eh |
One Electron Energy | -17097.87653323 | Eh |
Two Electron Energy | 5182.99331711 | Eh |
Potential Energy | -21672.00644891 | Eh |
Kinetic Energy | 11154.27680749 | Eh |
Virial Ratio | 1.94293246 | |
MP2 Energy | -10520.62090199 | Eh |
-1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 0.00653 | 0.09340 | 0.09994 |
y | 0.99552 | -1.08571 | -0.09019 |
z | -9.38022 | 9.06925 | -0.31098 |
μ [Debye] | 0.86132 |
Total Energy | -10517.72964142 | Eh |
Nuclear Repulsion | 1397.15357471 | Eh |
<S^2> | 8.765 | (expected value: 8.75) |
MP2 Energy | -10520.62090199 | Eh |