GENERAL INFO
| Title: | /PaperStructures/Solvation/dlpno/solution Water |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/23354 |
| Program: | Orca 4.0.1.2 - RELEASE |
| Author: | Pérez-Soto, Raúl |
| Formula: | H2O |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 0.964386 |
| O1 | H2 | 0.964222 |
Solvation input
| CPCM Dielectric | -0.00833486Eh |
Parameters: |
|
| Epsilon | 8.9300 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 2.1140 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -76.06452542 | Eh |
| Nuclear Repulsion | 9.12845919 | Eh |
| Electronic Energy | -85.19298461 | Eh |
| One Electron Energy | -123.03721038 | Eh |
| Two Electron Energy | 37.84422577 | Eh |
| Potential Energy | -152.03616690 | Eh |
| Kinetic Energy | 75.97164148 | Eh |
| Virial Ratio | 2.00122261 | |
| DLPNO-CCSD(T) CCSD Energy | -76.33156494 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -76.3389105 | |
| T1 diagnostic | 0.006338057 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.57030 | -0.08033 | 0.48997 |
| y | 0.80721 | -0.11371 | 0.69349 |
| z | 0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 2.15829 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -76.06452542 | Eh |
| Final Single Point Energy | -76.3389105 | |
| CPCM Dielectric | -0.00833486 | Eh |
| Nuclear Repulsion | 9.12845919 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -76.33156494 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -76.3389105 |
Report data
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