GENERAL INFO
| Title: | mefentrifluconazole_CONF200_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207830 |
| 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 | 1.732177 |
| F2 | C19 | 1.342835 |
| F3 | C19 | 1.334498 |
| F4 | C19 | 1.338373 |
| O5 | C10 | 1.402911 |
| O5 | H35 | 0.964109 |
| O6 | C22 | 1.371310 |
| O6 | C18 | 1.366721 |
| N7 | C12 | 1.441618 |
| N7 | N8 | 1.335665 |
| N7 | C20 | 1.333485 |
| N8 | C21 | 1.306968 |
| N9 | C21 | 1.346084 |
| N9 | C20 | 1.310333 |
| C10 | C12 | 1.551839 |
| C10 | C11 | 1.535077 |
| C10 | C13 | 1.525646 |
| C11 | C14 | 1.407505 |
| C11 | C15 | 1.395399 |
| C12 | H29 | 1.090371 |
| C12 | H28 | 1.086805 |
| C13 | H30 | 1.091461 |
| C13 | H32 | 1.089613 |
| C13 | H31 | 1.088759 |
| C14 | C19 | 1.512319 |
| C14 | C16 | 1.393206 |
| C15 | C17 | 1.381966 |
| C15 | H33 | 1.080042 |
| C16 | C18 | 1.382258 |
| C16 | H34 | 1.080276 |
| C17 | C18 | 1.382458 |
| C17 | H36 | 1.081842 |
| C20 | H37 | 1.078473 |
| C21 | H38 | 1.078445 |
| C22 | C24 | 1.388383 |
| C22 | C23 | 1.386251 |
| C23 | C25 | 1.385788 |
| C23 | H39 | 1.081798 |
| C24 | C26 | 1.385542 |
| C24 | H40 | 1.081905 |
| C25 | C27 | 1.385271 |
| C25 | H41 | 1.080869 |
| C26 | C27 | 1.385729 |
| C26 | H42 | 1.081034 |
Solvation input
| CPCM Dielectric | -0.04128092Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.53570661 | Eh |
| Nuclear Repulsion | 2570.75343967 | Eh |
| Electronic Energy | -4340.28914628 | Eh |
| One Electron Energy | -7537.76392269 | Eh |
| Two Electron Energy | 3197.47477640 | Eh |
| Potential Energy | -3533.34100525 | Eh |
| Kinetic Energy | 1763.80529864 | Eh |
| Virial Ratio | 2.00324889 | |
| Dispersion correction | -0.021650483 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.82058 | -8.01012 | -2.18954 |
| y | 18.91238 | -18.48607 | 0.42631 |
| z | -8.03450 | 6.80176 | -1.23274 |
| μ [Debye] | 6.47809 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53570661 | Eh |
| Final Single Point Energy | -1769.5573571 | |
| CPCM Dielectric | -0.04128092 | Eh |
| Nuclear Repulsion | 2570.75343967 | Eh |
| Dispersion correction | -0.021650483 | Eh |
Report data
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