GENERAL INFO
| Title: | mefentrifluconazole_CONF140_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207908 |
| 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 | 1.731981 |
| F2 | C19 | 1.336463 |
| F3 | C19 | 1.334606 |
| F4 | C19 | 1.345006 |
| O5 | C10 | 1.402172 |
| O5 | H35 | 0.962256 |
| O6 | C22 | 1.367591 |
| O6 | C18 | 1.360743 |
| N7 | C12 | 1.439522 |
| N7 | N8 | 1.335996 |
| N7 | C20 | 1.334819 |
| N8 | C21 | 1.308559 |
| N9 | C21 | 1.347080 |
| N9 | C20 | 1.311115 |
| C10 | C12 | 1.556405 |
| C10 | C11 | 1.529581 |
| C10 | C13 | 1.527987 |
| C11 | C14 | 1.406323 |
| C11 | C15 | 1.395648 |
| C12 | H29 | 1.090148 |
| C12 | H28 | 1.087464 |
| C13 | H30 | 1.091839 |
| C13 | H32 | 1.089807 |
| C13 | H31 | 1.089351 |
| C14 | C19 | 1.514436 |
| C14 | C16 | 1.395144 |
| C15 | C17 | 1.380133 |
| C15 | H33 | 1.080416 |
| C16 | C18 | 1.383837 |
| C16 | H34 | 1.079943 |
| C17 | C18 | 1.382632 |
| C17 | H36 | 1.082300 |
| C20 | H37 | 1.078579 |
| C21 | H38 | 1.079129 |
| C22 | C23 | 1.388952 |
| C22 | C24 | 1.386544 |
| C23 | C25 | 1.385492 |
| C23 | H39 | 1.082587 |
| C24 | C26 | 1.385932 |
| C24 | H40 | 1.082367 |
| C25 | C27 | 1.386332 |
| C25 | H41 | 1.081408 |
| C26 | C27 | 1.385512 |
| C26 | H42 | 1.081514 |
Solvation input
| CPCM Dielectric | -0.03078269Eh |
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 | -1769.54441960 | Eh |
| Nuclear Repulsion | 2593.25403790 | Eh |
| Electronic Energy | -4362.79845749 | Eh |
| One Electron Energy | -7583.17214010 | Eh |
| Two Electron Energy | 3220.37368261 | Eh |
| Potential Energy | -3533.33939186 | Eh |
| Kinetic Energy | 1763.79497226 | Eh |
| Virial Ratio | 2.00325970 | |
| Dispersion correction | -0.021844949 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.31310 | -13.49401 | -1.18091 |
| y | 25.29370 | -24.31725 | 0.97645 |
| z | -7.25986 | 6.31631 | -0.94355 |
| μ [Debye] | 4.57404 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.5444196 | Eh |
| Final Single Point Energy | -1769.56626454 | |
| CPCM Dielectric | -0.03078269 | Eh |
| Nuclear Repulsion | 2593.2540379 | Eh |
| Dispersion correction | -0.021844949 | Eh |
Report data
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