GENERAL INFO
| Title: | /CRN_T c454 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/334635 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Petrus, Enric |
| Formula: | C4H8O |
| Calculation type: | Single point |
| Method: | dlpno-ccsd(t) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.385591 |
| O1 | C2 | 1.339042 |
| C2 | C3 | 1.483215 |
| C2 | C7 | 1.329745 |
| C3 | H5 | 1.098626 |
| C3 | H6 | 1.095142 |
| C3 | H4 | 1.098942 |
| C7 | H8 | 1.089620 |
| C7 | H9 | 1.089383 |
| C10 | H13 | 1.096563 |
| C10 | H12 | 1.103397 |
| C10 | H11 | 1.103240 |
Solvation input
Parameters: |
|
| Epsilon | 80.4 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -609230.1098905357 | Eh |
| Nuclear Repulsion | ||
| Electronic Energy | ||
| One Electron Energy | ||
| Two Electron Energy | ||
| Potential Energy | ||
| Kinetic Energy | ||
| Virial Ratio |
Final results
| Total Energy | -609230.10989054 | Eh |
| Nuclear Repulsion | NaN |
Report data
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