GENERAL INFO
| Title: | /CRN_E ts1359 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/336044 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C2H4O3 |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.293505 |
| O1 | H8 | 1.206979 |
| C2 | H9 | 1.307785 |
| C2 | H3 | 1.106026 |
| C2 | H4 | 1.106026 |
| O5 | O6 | 1.454989 |
| O5 | C7 | 1.313275 |
| O6 | C7 | 1.313422 |
| C7 | H9 | 1.404727 |
| C7 | H8 | 1.353808 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -797091.1137854909 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -797091.11378549 | Eh |
| Nuclear Repulsion | NaN |
Report data
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