GENERAL INFO
| Title: | H2O_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/280335 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | H2O |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 0.959141 |
| O1 | H2 | 0.959141 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -76.06239435 | Eh |
| Nuclear Repulsion | 9.17555339 | Eh |
| Electronic Energy | -85.23794774 | Eh |
| One Electron Energy | -123.05719610 | Eh |
| Two Electron Energy | 37.81924837 | Eh |
| Potential Energy | -152.05762049 | Eh |
| Kinetic Energy | 75.99522615 | Eh |
| Virial Ratio | 2.00088385 | |
| DLPNO-CCSD(T) CCSD Energy | -76.32962371 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -76.33696766 | |
| T1 diagnostic | 0.007567094 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.28767 | 0.04990 | -0.23777 |
| y | 0.93006 | -0.16133 | 0.76873 |
| z | 0.00056 | -0.00010 | 0.00047 |
| μ [Debye] | 2.04528 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -76.06239435 | Eh |
| Nuclear Repulsion | 9.17555339 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -76.32962371 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -76.33696766 |
Report data
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