GENERAL INFO
| Title: | /CRN_T c687 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/334613 |
| 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 |
|---|---|---|
| C1 | H3 | 1.096775 |
| C1 | H4 | 1.097930 |
| C1 | O6 | 1.407991 |
| C1 | H2 | 1.092776 |
| O5 | O6 | 1.422667 |
| O6 | C7 | 1.392033 |
| C7 | C8 | 1.318145 |
| C7 | C11 | 1.472802 |
| C8 | H10 | 1.089710 |
| C8 | H9 | 1.089074 |
| C11 | H13 | 1.096029 |
| C11 | H12 | 1.098712 |
| C11 | H14 | 1.095023 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -806059.6427623902 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -806059.64276239 | Eh |
| Nuclear Repulsion | NaN |
Report data
This HTML file
