GENERAL INFO
| Title: | H_H2O_3_a_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/261461 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | H7O3 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) TightPNO |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 1.037649 |
| O1 | H4 | 1.037478 |
| O1 | H2 | 0.964483 |
| O5 | H7 | 0.961850 |
| O5 | H6 | 0.961345 |
| O8 | H9 | 0.961882 |
| O8 | H10 | 0.961385 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -228.55089584 | Eh |
| Nuclear Repulsion | 89.82848393 | Eh |
| Electronic Energy | -318.37937978 | Eh |
| One Electron Energy | -486.96614311 | Eh |
| Two Electron Energy | 168.58676334 | Eh |
| Potential Energy | -456.84093744 | Eh |
| Kinetic Energy | 228.29004159 | Eh |
| Virial Ratio | 2.00114264 | |
| DLPNO-CCSD(T) CCSD Energy | -229.35851519 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -229.38146502 | |
| T1 diagnostic | 0.007481660 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.31190 | 0.15022 | 0.46212 |
| y | -0.11176 | -0.01236 | -0.12412 |
| z | 0.44860 | -0.21400 | 0.23460 |
| μ [Debye] | 1.35455 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -228.55089584 | Eh |
| Final Single Point Energy | -229.38146502 | |
| Nuclear Repulsion | 89.82848393 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -229.35851519 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -229.38146502 |
Report data
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