GENERAL INFO
| Title: | mefentrifluconazole_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436356 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.732223 |
| F2 | C19 | 1.335268 |
| F3 | C19 | 1.334334 |
| F4 | C19 | 1.345219 |
| O5 | C10 | 1.403676 |
| O5 | H35 | 0.969564 |
| O6 | C22 | 1.366881 |
| O6 | C18 | 1.361116 |
| N7 | C20 | 1.332412 |
| N7 | C12 | 1.445038 |
| N7 | N8 | 1.336340 |
| N8 | C21 | 1.310642 |
| N9 | C20 | 1.313117 |
| N9 | C21 | 1.344266 |
| C10 | C11 | 1.530378 |
| C10 | C13 | 1.533917 |
| C10 | C12 | 1.546700 |
| C11 | C15 | 1.394415 |
| C11 | C14 | 1.408426 |
| C12 | H28 | 1.088769 |
| C12 | H29 | 1.088182 |
| C13 | H31 | 1.089068 |
| C13 | H32 | 1.090659 |
| C13 | H30 | 1.090194 |
| C14 | C16 | 1.394708 |
| C14 | C19 | 1.515407 |
| C15 | C17 | 1.380818 |
| C15 | H33 | 1.079890 |
| C16 | C18 | 1.384553 |
| C16 | H34 | 1.080362 |
| C17 | H36 | 1.082317 |
| C17 | C18 | 1.381685 |
| C20 | H37 | 1.078695 |
| C21 | H38 | 1.078847 |
| C22 | C23 | 1.387272 |
| C22 | C24 | 1.389091 |
| C23 | H39 | 1.082425 |
| C23 | C25 | 1.385492 |
| C24 | H40 | 1.082517 |
| C24 | C26 | 1.385965 |
| C25 | H41 | 1.081540 |
| C25 | C27 | 1.385787 |
| C26 | H42 | 1.081489 |
| C26 | C27 | 1.386012 |
Solvation input
| CPCM Dielectric | -0.03024522Eh |
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 | -1769.54753685 | Eh |
| Nuclear Repulsion | 2600.01839117 | Eh |
| Electronic Energy | -4369.56592802 | Eh |
| One Electron Energy | -7597.06589707 | Eh |
| Two Electron Energy | 3227.49996905 | Eh |
| Potential Energy | -3533.33340729 | Eh |
| Kinetic Energy | 1763.78587044 | Eh |
| Virial Ratio | 2.00326665 | |
| Dispersion correction | -0.021785965 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.49433 | -13.52099 | -1.02666 |
| y | 26.03289 | -23.86114 | 2.17175 |
| z | -10.23381 | 9.84393 | -0.38988 |
| μ [Debye] | 6.18578 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54753685 | Eh |
| Final Single Point Energy | -1769.56932282 | |
| CPCM Dielectric | -0.03024522 | Eh |
| Nuclear Repulsion | 2600.01839117 | Eh |
| Dispersion correction | -0.021785965 | Eh |
Report data
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