GENERAL INFO
| Title: | /CRN_T ts371 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/335070 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C6H12O4 |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | O2 | 1.349952 |
| O2 | C3 | 1.248026 |
| C3 | C4 | 1.470338 |
| C3 | C8 | 1.463314 |
| C4 | H6 | 1.099621 |
| C4 | H7 | 1.095430 |
| C4 | H5 | 1.096489 |
| C8 | H11 | 1.095389 |
| C8 | H9 | 1.097500 |
| C8 | H10 | 1.098838 |
| O12 | O13 | 1.341910 |
| O13 | C14 | 1.248035 |
| C14 | C15 | 1.465660 |
| C14 | C19 | 1.449073 |
| C15 | H18 | 1.095462 |
| C15 | H17 | 1.096553 |
| C15 | H16 | 1.103433 |
| C19 | H21 | 1.096565 |
| C19 | H22 | 1.094531 |
| C19 | H20 | 1.114190 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1406378.9184000036 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -1.4063789184E6 | Eh |
| Nuclear Repulsion | NaN |
Report data
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