GENERAL INFO
| Title: | Triflumezopyrim_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352485 |
| 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 | 1.340351 |
| F2 | C28 | 1.336172 |
| F3 | C28 | 1.342326 |
| O4 | C13 | 1.224643 |
| O5 | C14 | 1.220912 |
| N6 | C10 | 1.349039 |
| N6 | C12 | 1.458906 |
| N6 | C13 | 1.418087 |
| N7 | C14 | 1.471312 |
| N7 | C10 | 1.355273 |
| N7 | C17 | 1.360267 |
| N8 | C29 | 1.323226 |
| N8 | C26 | 1.325708 |
| N9 | C29 | 1.323070 |
| N9 | C27 | 1.325592 |
| C10 | C16 | 1.405636 |
| C11 | C13 | 1.415966 |
| C11 | C14 | 1.391778 |
| C11 | C15 | 1.475478 |
| C12 | C18 | 1.501791 |
| C12 | H30 | 1.087389 |
| C12 | H31 | 1.090801 |
| C15 | C21 | 1.392500 |
| C15 | C19 | 1.395218 |
| C16 | H32 | 1.077064 |
| C16 | C20 | 1.367484 |
| C17 | C22 | 1.356526 |
| C17 | H33 | 1.077687 |
| C18 | C27 | 1.386835 |
| C18 | C26 | 1.388066 |
| C19 | C23 | 1.386265 |
| C19 | H34 | 1.080787 |
| C20 | H35 | 1.081325 |
| C20 | C22 | 1.398445 |
| C21 | C24 | 1.387445 |
| C21 | H36 | 1.081912 |
| C22 | H37 | 1.079347 |
| C23 | C28 | 1.495912 |
| C23 | C25 | 1.391700 |
| C24 | H38 | 1.081882 |
| C24 | C25 | 1.383701 |
| C25 | H39 | 1.082789 |
| C26 | H40 | 1.085205 |
| C27 | H41 | 1.085877 |
| C29 | H42 | 1.083551 |
Solvation input
| CPCM Dielectric | -0.05536237Eh |
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 | -1439.14186891 | Eh |
| Nuclear Repulsion | 2686.64579547 | Eh |
| Electronic Energy | -4125.78766437 | Eh |
| One Electron Energy | -7308.07199891 | Eh |
| Two Electron Energy | 3182.28433454 | Eh |
| Potential Energy | -2872.67528358 | Eh |
| Kinetic Energy | 1433.53341468 | Eh |
| Virial Ratio | 2.00391233 | |
| Dispersion correction | -0.021402212 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.35958 | 22.65148 | -4.70809 |
| y | -14.38687 | 11.36125 | -3.02563 |
| z | 10.05449 | -8.05390 | 2.00059 |
| μ [Debye] | 15.10670 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1439.14186891 | Eh |
| Final Single Point Energy | -1439.16327112 | |
| CPCM Dielectric | -0.05536237 | Eh |
| Nuclear Repulsion | 2686.64579547 | Eh |
| Dispersion correction | -0.021402212 | Eh |
Report data
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