GENERAL INFO
| Title: | H_H2O_2_a_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/261462 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | H5O2 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) TightPNO |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H4 | 1.198469 |
| O1 | H2 | 0.966279 |
| O1 | H3 | 0.965730 |
| H4 | O5 | 1.198675 |
| O5 | H6 | 0.966262 |
| O5 | H7 | 0.965720 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -152.45325334 | Eh |
| Nuclear Repulsion | 46.81386723 | Eh |
| Electronic Energy | -199.26712058 | Eh |
| One Electron Energy | -297.38342489 | Eh |
| Two Electron Energy | 98.11630432 | Eh |
| Potential Energy | -304.71870417 | Eh |
| Kinetic Energy | 152.26545083 | Eh |
| Virial Ratio | 2.00123339 | |
| DLPNO-CCSD(T) CCSD Energy | -152.99115142 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -153.00624808 | |
| T1 diagnostic | 0.007221240 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.48662 | 0.03558 | -0.45105 |
| y | 0.36640 | -0.02639 | 0.34001 |
| z | 0.02719 | -0.00214 | 0.02505 |
| μ [Debye] | 1.43714 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -152.45325334 | Eh |
| Nuclear Repulsion | 46.81386723 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -152.99115142 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -153.00624808 |
Report data
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