GENERAL INFO
| Title: | H2O |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193877 |
| Program: | Orca 4.0.1 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | H2O |
| Calculation type: | Geometry optimization |
| Method: | RI-MP2 |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 0.962270 |
| O1 | H2 | 0.962270 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -76.14488511 | Eh |
| Nuclear Repulsion | 9.11937986 | Eh |
| Electronic Energy | -85.26426498 | Eh |
| One Electron Energy | -123.04881852 | Eh |
| Two Electron Energy | 37.78455354 | Eh |
| Potential Energy | -152.31114663 | Eh |
| Kinetic Energy | 76.16626151 | Eh |
| Virial Ratio | 1.99971935 | |
| MP2 Energy | -76.4001753 | 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 | 0.98054 | -0.15105 | 0.82949 |
| μ [Debye] | 2.10841 |
Final results
| Total Energy | -76.14488511 | Eh |
| Nuclear Repulsion | 9.11937986 | Eh |
| MP2 Energy | -76.4001753 | Eh |
Report data
This HTML file
