GENERAL INFO
| Title: | /CRN_T c746 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/334930 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C3H6O3 |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C4 | 1.379167 |
| O1 | C9 | 1.416740 |
| O2 | O3 | 1.372602 |
| O2 | H10 | 0.972831 |
| O3 | C4 | 1.375987 |
| C4 | C5 | 1.484473 |
| C4 | C9 | 1.447496 |
| C5 | H8 | 1.095611 |
| C5 | H7 | 1.097715 |
| C5 | H6 | 1.096917 |
| C9 | H11 | 1.093763 |
| C9 | H12 | 1.096116 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -900447.4812623005 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -900447.4812623 | Eh |
| Nuclear Repulsion | NaN |
Report data
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