GENERAL INFO
| Title: | /CRN_T ts682 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/335245 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C3H8O3 |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 1.068462 |
| O1 | H2 | 0.962892 |
| O4 | O5 | 1.374224 |
| O5 | C6 | 1.266570 |
| C6 | C11 | 1.477251 |
| C6 | C7 | 1.472916 |
| C7 | H9 | 1.097418 |
| C7 | H8 | 1.095613 |
| C7 | H10 | 1.097684 |
| C11 | H14 | 1.101364 |
| C11 | H13 | 1.095517 |
| C11 | H12 | 1.093329 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -903586.4998018431 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -903586.49980184 | Eh |
| Nuclear Repulsion | NaN |
Report data
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