GENERAL INFO
| Title: | /CRN_T c427 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/334600 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C3H6O4 |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | O2 | 1.372428 |
| O1 | O13 | 1.358921 |
| O2 | C3 | 1.420489 |
| C3 | O12 | 1.420417 |
| C3 | C8 | 1.495978 |
| C3 | C4 | 1.495799 |
| C4 | H5 | 1.096893 |
| C4 | H7 | 1.097041 |
| C4 | H6 | 1.097631 |
| C8 | H9 | 1.097054 |
| C8 | H11 | 1.097596 |
| C8 | H10 | 1.096813 |
| O12 | O13 | 1.372697 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1097343.6979303276 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -1.09734369793033E6 | Eh |
| Nuclear Repulsion | NaN |
Report data
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