GENERAL INFO
| Title: | /CRN_T c515 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/335190 |
| 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 | C5 | 1.537320 |
| O1 | O2 | 1.392911 |
| O1 | C10 | 1.437601 |
| O3 | H11 | 1.053795 |
| O3 | O4 | 1.386191 |
| O4 | C5 | 1.317136 |
| C5 | C10 | 1.449306 |
| C5 | C6 | 1.477591 |
| C6 | H8 | 1.095431 |
| C6 | H9 | 1.097517 |
| C6 | H7 | 1.096648 |
| C10 | H13 | 1.092817 |
| C10 | H12 | 1.091557 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1097318.4561029577 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -1.09731845610296E6 | Eh |
| Nuclear Repulsion | NaN |
Report data
This HTML file
