GENERAL INFO
| Title: | H_H2O_5_c_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/261455 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | H11O5 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) TightPNO |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 1.197458 |
| O1 | H4 | 1.005503 |
| O1 | H2 | 0.962554 |
| H3 | O8 | 1.198716 |
| O5 | H7 | 0.969398 |
| O5 | H6 | 0.959828 |
| O8 | H10 | 1.005310 |
| O8 | H9 | 0.962508 |
| O11 | H12 | 0.963128 |
| O11 | H13 | 0.963127 |
| O14 | H16 | 0.969361 |
| O14 | H15 | 0.959805 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -380.71217818 | Eh |
| Nuclear Repulsion | 217.21823642 | Eh |
| Electronic Energy | -597.93041460 | Eh |
| One Electron Energy | -948.88303320 | Eh |
| Two Electron Energy | 350.95261861 | Eh |
| Potential Energy | -761.01260084 | Eh |
| Kinetic Energy | 380.30042267 | Eh |
| Virial Ratio | 2.00108271 | |
| DLPNO-CCSD(T) CCSD Energy | -382.0654428 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -382.10517397 | |
| T1 diagnostic | 0.008036876 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.58427 | 0.89397 | -0.69030 |
| y | -0.71267 | 0.39859 | -0.31408 |
| z | 0.69634 | -0.39621 | 0.30012 |
| μ [Debye] | 2.07314 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -380.71217818 | Eh |
| Final Single Point Energy | -382.10517397 | |
| Nuclear Repulsion | 217.21823642 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -382.0654428 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -382.10517397 |
Report data
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