GENERAL INFO
| Title: | Triflumezopyrim_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352483 |
| 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 | 1.339203 |
| F2 | C28 | 1.343474 |
| F3 | C28 | 1.338344 |
| O4 | C13 | 1.224165 |
| O5 | C14 | 1.220914 |
| N6 | C12 | 1.458053 |
| N6 | C10 | 1.348893 |
| N6 | C13 | 1.418780 |
| N7 | C14 | 1.471952 |
| N7 | C10 | 1.355814 |
| N7 | C17 | 1.359914 |
| N8 | C26 | 1.326671 |
| N8 | C29 | 1.322728 |
| N9 | C27 | 1.325105 |
| N9 | C29 | 1.323480 |
| C10 | C16 | 1.405300 |
| C11 | C13 | 1.414667 |
| C11 | C15 | 1.475567 |
| C11 | C14 | 1.390962 |
| C12 | H31 | 1.087639 |
| C12 | C18 | 1.501685 |
| C12 | H30 | 1.090636 |
| C15 | C19 | 1.393936 |
| C15 | C21 | 1.393747 |
| C16 | C20 | 1.367770 |
| C16 | H32 | 1.077117 |
| C17 | C22 | 1.356566 |
| C17 | H33 | 1.077915 |
| C18 | C26 | 1.387731 |
| C18 | C27 | 1.387410 |
| C19 | H34 | 1.081697 |
| C19 | C23 | 1.387129 |
| C20 | C22 | 1.398288 |
| C20 | H35 | 1.081388 |
| C21 | C24 | 1.386862 |
| C21 | H36 | 1.082472 |
| C22 | H37 | 1.079413 |
| C23 | C25 | 1.390946 |
| C23 | C28 | 1.496361 |
| C24 | H38 | 1.082250 |
| C24 | C25 | 1.385406 |
| C25 | H39 | 1.082333 |
| C26 | H40 | 1.085160 |
| C27 | H41 | 1.086178 |
| C29 | H42 | 1.083928 |
Solvation input
| CPCM Dielectric | -0.05546792Eh |
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 | -1439.14218882 | Eh |
| Nuclear Repulsion | 2672.07131855 | Eh |
| Electronic Energy | -4111.21350737 | Eh |
| One Electron Energy | -7278.92584430 | Eh |
| Two Electron Energy | 3167.71233693 | Eh |
| Potential Energy | -2872.66286445 | Eh |
| Kinetic Energy | 1433.52067562 | Eh |
| Virial Ratio | 2.00392147 | |
| Dispersion correction | -0.021191270 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.45797 | 26.93200 | -4.52597 |
| y | -3.48476 | 0.71434 | -2.77043 |
| z | -12.35219 | 10.35382 | -1.99836 |
| μ [Debye] | 14.41294 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1439.14218882 | Eh |
| Final Single Point Energy | -1439.16338009 | |
| CPCM Dielectric | -0.05546792 | Eh |
| Nuclear Repulsion | 2672.07131855 | Eh |
| Dispersion correction | -0.021191270 | Eh |
Report data
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