GENERAL INFO
| Title: | mefentrifluconazole_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207868 |
| 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 | 1.732199 |
| F2 | C19 | 1.334721 |
| F3 | C19 | 1.336172 |
| F4 | C19 | 1.343754 |
| O5 | C10 | 1.405023 |
| O5 | H35 | 0.964117 |
| O6 | C22 | 1.366462 |
| O6 | C18 | 1.360970 |
| N7 | C12 | 1.440616 |
| N7 | C20 | 1.335384 |
| N7 | N8 | 1.334865 |
| N8 | C21 | 1.309128 |
| N9 | C21 | 1.346805 |
| N9 | C20 | 1.310708 |
| C10 | C12 | 1.553597 |
| C10 | C13 | 1.530403 |
| C10 | C11 | 1.527611 |
| C11 | C14 | 1.409559 |
| C11 | C15 | 1.394316 |
| C12 | H29 | 1.091373 |
| C12 | H28 | 1.086575 |
| C13 | H31 | 1.092500 |
| C13 | H32 | 1.090336 |
| C13 | H30 | 1.087270 |
| C14 | C19 | 1.514665 |
| C14 | C16 | 1.394076 |
| C15 | C17 | 1.380842 |
| C15 | H33 | 1.079495 |
| C16 | C18 | 1.384812 |
| C16 | H34 | 1.080070 |
| C17 | C18 | 1.380668 |
| C17 | H36 | 1.082207 |
| C20 | H37 | 1.079097 |
| C21 | H38 | 1.079079 |
| C22 | C23 | 1.389046 |
| C22 | C24 | 1.387094 |
| C23 | C25 | 1.385848 |
| C23 | H39 | 1.082522 |
| C24 | C26 | 1.385446 |
| C24 | H40 | 1.082362 |
| C25 | C27 | 1.386082 |
| C25 | H41 | 1.081492 |
| C26 | C27 | 1.385645 |
| C26 | H42 | 1.081422 |
Solvation input
| CPCM Dielectric | -0.03116978Eh |
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 | -1769.54403725 | Eh |
| Nuclear Repulsion | 2668.00558176 | Eh |
| Electronic Energy | -4437.54961901 | Eh |
| One Electron Energy | -7733.09420909 | Eh |
| Two Electron Energy | 3295.54459009 | Eh |
| Potential Energy | -3533.33926560 | Eh |
| Kinetic Energy | 1763.79522835 | Eh |
| Virial Ratio | 2.00325934 | |
| Dispersion correction | -0.023417604 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.76060 | -13.60676 | 1.15385 |
| y | 23.46934 | -23.12897 | 0.34036 |
| z | -10.40887 | 9.60065 | -0.80823 |
| μ [Debye] | 3.68380 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54403725 | Eh |
| Final Single Point Energy | -1769.56745485 | |
| CPCM Dielectric | -0.03116978 | Eh |
| Nuclear Repulsion | 2668.00558176 | Eh |
| Dispersion correction | -0.023417604 | Eh |
Report data
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