GENERAL INFO
| Title: | /CRN_T f669 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/334728 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C3H8O3 |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H12 | 0.975339 |
| O1 | H2 | 0.963748 |
| H3 | O5 | 0.986368 |
| O4 | H13 | 0.974651 |
| O4 | O5 | 1.386575 |
| C6 | C7 | 1.448376 |
| C6 | C11 | 1.201954 |
| C7 | H10 | 1.097680 |
| C7 | H9 | 1.097922 |
| C7 | H8 | 1.098858 |
| C11 | H14 | 1.077405 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -903577.0548516953 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -903577.0548517 | Eh |
| Nuclear Repulsion | NaN |
Report data
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