GENERAL INFO
| Title: | mefentrifluconazole_CONF117_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207917 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.731762 |
| F2 | C19 | 1.337264 |
| F3 | C19 | 1.335320 |
| F4 | C19 | 1.343001 |
| O5 | C10 | 1.402948 |
| O5 | H35 | 0.963541 |
| O6 | C22 | 1.368313 |
| O6 | C18 | 1.361407 |
| N7 | C12 | 1.441511 |
| N7 | N8 | 1.335723 |
| N7 | C20 | 1.335034 |
| N8 | C21 | 1.308325 |
| N9 | C21 | 1.347623 |
| N9 | C20 | 1.311421 |
| C10 | C12 | 1.539729 |
| C10 | C11 | 1.535244 |
| C10 | C13 | 1.532546 |
| C11 | C14 | 1.407967 |
| C11 | C15 | 1.394309 |
| C12 | H29 | 1.088680 |
| C12 | H28 | 1.088482 |
| C13 | H30 | 1.091685 |
| C13 | H32 | 1.090008 |
| C13 | H31 | 1.087908 |
| C14 | C19 | 1.513423 |
| C14 | C16 | 1.392842 |
| C15 | C17 | 1.382107 |
| C15 | H33 | 1.080376 |
| C16 | C18 | 1.384008 |
| C16 | H34 | 1.080645 |
| C17 | C18 | 1.383003 |
| C17 | H36 | 1.082086 |
| C20 | H37 | 1.078297 |
| C21 | H38 | 1.079151 |
| C22 | C23 | 1.388945 |
| C22 | C24 | 1.386302 |
| C23 | C25 | 1.385265 |
| C23 | H39 | 1.082612 |
| C24 | C26 | 1.386211 |
| C24 | H40 | 1.082390 |
| C25 | C27 | 1.386593 |
| C25 | H41 | 1.081505 |
| C26 | C27 | 1.385568 |
| C26 | H42 | 1.081519 |
Solvation input
| CPCM Dielectric | -0.03032464Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.54700697 | Eh |
| Nuclear Repulsion | 2572.86704700 | Eh |
| Electronic Energy | -4342.41405398 | Eh |
| One Electron Energy | -7542.07279447 | Eh |
| Two Electron Energy | 3199.65874050 | Eh |
| Potential Energy | -3533.33894173 | Eh |
| Kinetic Energy | 1763.79193475 | Eh |
| Virial Ratio | 2.00326290 | |
| Dispersion correction | -0.021841555 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.79524 | -5.60292 | -1.80769 |
| y | 20.36651 | -20.65285 | -0.28635 |
| z | -0.52201 | 0.02040 | -0.50161 |
| μ [Debye] | 4.82362 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54700697 | Eh |
| Final Single Point Energy | -1769.56884853 | |
| CPCM Dielectric | -0.03032464 | Eh |
| Nuclear Repulsion | 2572.867047 | Eh |
| Dispersion correction | -0.021841555 | Eh |
Report data
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