GENERAL INFO
| Title: | /CRN_T c489 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/335041 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C4H8O2 |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | O2 | 1.376308 |
| O1 | C11 | 1.389104 |
| O2 | C3 | 1.360137 |
| C3 | C7 | 1.481515 |
| C3 | C4 | 1.324049 |
| C4 | H5 | 1.091191 |
| C4 | H6 | 1.088976 |
| C7 | H9 | 1.097365 |
| C7 | H8 | 1.095234 |
| C7 | H10 | 1.098105 |
| C11 | H14 | 1.097189 |
| C11 | H13 | 1.100992 |
| C11 | H12 | 1.102578 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -806218.1818314041 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -806218.1818314 | Eh |
| Nuclear Repulsion | NaN |
Report data
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