GENERAL INFO
| Title: | /CRN_E ts2006 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/335454 |
| 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 | O2 | 1.398450 |
| O1 | H5 | 0.983564 |
| O2 | H6 | 1.316482 |
| O2 | C3 | 1.408385 |
| C3 | H4 | 1.099818 |
| C3 | O7 | 1.521934 |
| H6 | O7 | 1.181570 |
| O7 | C8 | 1.275120 |
| C8 | H9 | 1.111021 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -796806.9714245803 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -796806.97142458 | Eh |
| Nuclear Repulsion | NaN |
Report data
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