GENERAL INFO
| Title: | water_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337438 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | H2O |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H2 | 0.964534 |
| O1 | H3 | 0.964534 |
Solvation input
| CPCM Dielectric | -0.00551845Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 2.2940 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -76.44014050 | Eh |
| Nuclear Repulsion | 9.13081550 | Eh |
| Electronic Energy | -85.57095600 | Eh |
| One Electron Energy | -122.97673764 | Eh |
| Two Electron Energy | 37.40578164 | Eh |
| Potential Energy | -152.67937771 | Eh |
| Kinetic Energy | 76.23923721 | Eh |
| Virial Ratio | 2.00263517 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00000 | 0.00012 | 0.00012 |
| y | 0.00000 | 0.00000 | 0.00000 |
| z | 1.00904 | -0.15259 | 0.85645 |
| μ [Debye] | 2.17693 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -76.4401405 | Eh |
| Final Single Point Energy | -76.4401405 | |
| CPCM Dielectric | -0.00551845 | Eh |
| Nuclear Repulsion | 9.1308155 | Eh |
Report data
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