Title: | HNO3 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193874 |
Program: | Orca 4.0.1 - RELEASE |
Author: | Bandeira, Nuno |
Formula: | HNO3 |
Calculation type: | Geometry optimization |
Method: | RI-MP2 |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
N1 | O4 | 1.404008 |
N1 | O3 | 1.211622 |
N1 | O2 | 1.200062 |
O4 | H5 | 0.975389 |
Value | Units | |
---|---|---|
Total Energy | -279.86594076 | Eh |
Nuclear Repulsion | 124.17265024 | Eh |
Electronic Energy | -404.03859100 | Eh |
One Electron Energy | -630.51443802 | Eh |
Two Electron Energy | 226.47584702 | Eh |
Potential Energy | -559.40177322 | Eh |
Kinetic Energy | 279.53583246 | Eh |
Virial Ratio | 2.00118092 | |
MP2 Energy | -280.80595512 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -1.45129 | 0.60941 | -0.84188 |
y | -0.77369 | 0.51062 | -0.26307 |
z | -0.00000 | 0.00000 | 0.00000 |
μ [Debye] | 2.24192 |
Total Energy | -279.86594076 | Eh |
Nuclear Repulsion | 124.17265024 | Eh |
MP2 Energy | -280.80595512 | Eh |