GENERAL INFO
| Program: | Orca 3.0.1 - RELEASE |
| Formula: | H 2 O 1 |
| Calculation type: | Geometry optimization Restricted |
| Method: | HF |
JOB |
Atomic coordinates
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H2 | 0.952690 |
| O1 | H3 | 0.952690 |
Restrictions in the Geometry Optimization
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -75.95041059 | Eh |
| Nuclear Repulsion | 8.84102012 | Eh |
| Electronic Energy | -84.79143072 | Eh |
| One Electron Energy | -122.35596574 | Eh |
| Two Electron Energy | 37.56453502 | Eh |
| Potential Energy | -151.61440616 | Eh |
| Kinetic Energy | 75.66399557 | Eh |
| Virial Ratio | 2.00378535 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.79298 | -0.14463 | 0.64835 |
| y | 0.79298 | -0.14463 | 0.64835 |
| z | 0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 2.33059 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -75.95041059 | Eh |
| Nuclear Repulsion | 8.84102012 | Eh |
Report data
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