GENERAL INFO
| Title: | mefentrifluconazole_CONF141_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436340 |
| 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 | 1.732170 |
| F2 | C19 | 1.335846 |
| F3 | C19 | 1.343395 |
| F4 | C19 | 1.335378 |
| O5 | H35 | 0.963700 |
| O5 | C10 | 1.406932 |
| O6 | C22 | 1.371291 |
| O6 | C18 | 1.365155 |
| N7 | N8 | 1.336500 |
| N7 | C20 | 1.333531 |
| N7 | C12 | 1.442579 |
| N8 | C21 | 1.307917 |
| N9 | C20 | 1.311099 |
| N9 | C21 | 1.345305 |
| C10 | C12 | 1.547173 |
| C10 | C13 | 1.529995 |
| C10 | C11 | 1.528901 |
| C11 | C14 | 1.408652 |
| C11 | C15 | 1.393430 |
| C12 | H29 | 1.087519 |
| C12 | H28 | 1.088517 |
| C13 | H32 | 1.089900 |
| C13 | H31 | 1.091467 |
| C13 | H30 | 1.087541 |
| C14 | C19 | 1.513326 |
| C14 | C16 | 1.392038 |
| C15 | C17 | 1.383075 |
| C15 | H33 | 1.079829 |
| C16 | H34 | 1.080575 |
| C16 | C18 | 1.383890 |
| C17 | C18 | 1.382040 |
| C17 | H36 | 1.081747 |
| C20 | H37 | 1.078447 |
| C21 | H38 | 1.078680 |
| C22 | C24 | 1.388795 |
| C22 | C23 | 1.386697 |
| C23 | H39 | 1.082163 |
| C23 | C25 | 1.385816 |
| C24 | H40 | 1.082333 |
| C24 | C26 | 1.385836 |
| C25 | C27 | 1.385661 |
| C25 | H41 | 1.081322 |
| C26 | H42 | 1.081288 |
| C26 | C27 | 1.386271 |
Solvation input
| CPCM Dielectric | -0.03467619Eh |
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 | -1769.53519158 | Eh |
| Nuclear Repulsion | 2575.40021987 | Eh |
| Electronic Energy | -4344.93541145 | Eh |
| One Electron Energy | -7547.24627591 | Eh |
| Two Electron Energy | 3202.31086446 | Eh |
| Potential Energy | -3533.33805118 | Eh |
| Kinetic Energy | 1763.80285960 | Eh |
| Virial Ratio | 2.00324998 | |
| Dispersion correction | -0.021876710 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.51932 | -6.09868 | -1.57936 |
| y | 21.09038 | -20.56563 | 0.52474 |
| z | -1.41637 | 1.32962 | -0.08676 |
| μ [Debye] | 4.23594 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53519158 | Eh |
| Final Single Point Energy | -1769.55706829 | |
| CPCM Dielectric | -0.03467619 | Eh |
| Nuclear Repulsion | 2575.40021987 | Eh |
| Dispersion correction | -0.021876710 | Eh |
Report data
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