GENERAL INFO
| Title: | Triflumezopyrim_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352484 |
| 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 | 1.340907 |
| F2 | C28 | 1.341952 |
| F3 | C28 | 1.336439 |
| O4 | C13 | 1.224284 |
| O5 | C14 | 1.220744 |
| N6 | C12 | 1.458533 |
| N6 | C10 | 1.349029 |
| N6 | C13 | 1.417594 |
| N7 | C14 | 1.472300 |
| N7 | C17 | 1.360254 |
| N7 | C10 | 1.355645 |
| N8 | C26 | 1.325509 |
| N8 | C29 | 1.323068 |
| N9 | C27 | 1.325863 |
| N9 | C29 | 1.323071 |
| C10 | C16 | 1.405284 |
| C11 | C15 | 1.475779 |
| C11 | C14 | 1.391076 |
| C11 | C13 | 1.415275 |
| C12 | H31 | 1.087357 |
| C12 | C18 | 1.501971 |
| C12 | H30 | 1.089914 |
| C15 | C21 | 1.396420 |
| C15 | C19 | 1.391393 |
| C16 | H32 | 1.077279 |
| C16 | C20 | 1.367757 |
| C17 | C22 | 1.356513 |
| C17 | H33 | 1.077825 |
| C18 | C27 | 1.388582 |
| C18 | C26 | 1.386957 |
| C19 | H34 | 1.083294 |
| C19 | C23 | 1.391443 |
| C20 | H35 | 1.081448 |
| C20 | C22 | 1.398302 |
| C21 | H36 | 1.082075 |
| C21 | C24 | 1.383741 |
| C22 | H37 | 1.079441 |
| C23 | C25 | 1.387023 |
| C23 | C28 | 1.495510 |
| C24 | H38 | 1.081929 |
| C24 | C25 | 1.387448 |
| C25 | H39 | 1.081208 |
| C26 | H40 | 1.085914 |
| C27 | H41 | 1.085252 |
| C29 | H42 | 1.083770 |
Solvation input
| CPCM Dielectric | -0.05536629Eh |
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 | -1439.14204142 | Eh |
| Nuclear Repulsion | 2670.64362114 | Eh |
| Electronic Energy | -4109.78566255 | Eh |
| One Electron Energy | -7275.99717620 | Eh |
| Two Electron Energy | 3166.21151364 | Eh |
| Potential Energy | -2872.67305457 | Eh |
| Kinetic Energy | 1433.53101315 | Eh |
| Virial Ratio | 2.00391413 | |
| Dispersion correction | -0.021365967 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.08376 | 30.59336 | -4.49041 |
| y | -0.03599 | -2.72041 | -2.75641 |
| z | 1.80153 | -2.63086 | -0.82933 |
| μ [Debye] | 13.55742 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1439.14204142 | Eh |
| Final Single Point Energy | -1439.16340738 | |
| CPCM Dielectric | -0.05536629 | Eh |
| Nuclear Repulsion | 2670.64362114 | Eh |
| Dispersion correction | -0.021365967 | Eh |
Report data
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