GENERAL INFO
| Title: | Triflumezopyrim_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352486 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H13F3N4O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C28 | 1.335817 |
| F2 | C28 | 1.341051 |
| F3 | C28 | 1.342678 |
| O4 | C13 | 1.224364 |
| O5 | C14 | 1.220601 |
| N6 | C12 | 1.458485 |
| N6 | C10 | 1.348384 |
| N6 | C13 | 1.418282 |
| N7 | C14 | 1.474198 |
| N7 | C10 | 1.355768 |
| N7 | C17 | 1.360267 |
| N8 | C26 | 1.325160 |
| N8 | C29 | 1.323263 |
| N9 | C27 | 1.326335 |
| N9 | C29 | 1.322957 |
| C10 | C16 | 1.405426 |
| C11 | C13 | 1.415389 |
| C11 | C14 | 1.391291 |
| C11 | C15 | 1.476722 |
| C12 | C18 | 1.500999 |
| C12 | H30 | 1.087583 |
| C12 | H31 | 1.090572 |
| C15 | C19 | 1.395478 |
| C15 | C21 | 1.393919 |
| C16 | H32 | 1.077240 |
| C16 | C20 | 1.367534 |
| C17 | C22 | 1.356895 |
| C17 | H33 | 1.077855 |
| C18 | C26 | 1.387054 |
| C18 | C27 | 1.387738 |
| C19 | H34 | 1.081472 |
| C19 | C23 | 1.387639 |
| C20 | H35 | 1.081460 |
| C20 | C22 | 1.398484 |
| C21 | C24 | 1.386539 |
| C21 | H36 | 1.082227 |
| C22 | H37 | 1.079508 |
| C23 | C25 | 1.391065 |
| C23 | C28 | 1.496401 |
| C24 | H38 | 1.082028 |
| C24 | C25 | 1.384053 |
| C25 | H39 | 1.082742 |
| C26 | H40 | 1.086157 |
| C27 | H41 | 1.084825 |
| C29 | H42 | 1.083770 |
Solvation input
| CPCM Dielectric | -0.05521877Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1439.14234684 | Eh |
| Nuclear Repulsion | 2668.41115222 | Eh |
| Electronic Energy | -4107.55349907 | Eh |
| One Electron Energy | -7271.61287270 | Eh |
| Two Electron Energy | 3164.05937363 | Eh |
| Potential Energy | -2872.65953294 | Eh |
| Kinetic Energy | 1433.51718610 | Eh |
| Virial Ratio | 2.00392403 | |
| Dispersion correction | -0.021147051 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.95095 | 27.39317 | -4.55778 |
| y | -2.36462 | -0.24435 | -2.60897 |
| z | 12.64404 | -10.34984 | 2.29421 |
| μ [Debye] | 14.56684 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1439.14234684 | Eh |
| Final Single Point Energy | -1439.16349389 | |
| CPCM Dielectric | -0.05521877 | Eh |
| Nuclear Repulsion | 2668.41115222 | Eh |
| Dispersion correction | -0.021147051 | Eh |
Report data
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