GENERAL INFO
| Title: | mefentrifluconazole_CONF105_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436350 |
| 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 | 1.731846 |
| F2 | C19 | 1.343347 |
| F3 | C19 | 1.337646 |
| F4 | C19 | 1.334417 |
| O5 | H35 | 0.963825 |
| O5 | C10 | 1.406364 |
| O6 | C18 | 1.364352 |
| O6 | C22 | 1.371301 |
| N7 | C20 | 1.333200 |
| N7 | C12 | 1.442873 |
| N7 | N8 | 1.336809 |
| N8 | C21 | 1.307373 |
| N9 | C20 | 1.311637 |
| N9 | C21 | 1.346125 |
| C10 | C11 | 1.535958 |
| C10 | C13 | 1.531118 |
| C10 | C12 | 1.538917 |
| C11 | C14 | 1.407230 |
| C11 | C15 | 1.395474 |
| C12 | H28 | 1.087730 |
| C12 | H29 | 1.088232 |
| C13 | H32 | 1.089993 |
| C13 | H30 | 1.091288 |
| C13 | H31 | 1.087303 |
| C14 | C16 | 1.395084 |
| C14 | C19 | 1.512780 |
| C15 | C17 | 1.380256 |
| C15 | H33 | 1.079744 |
| C16 | C18 | 1.383885 |
| C16 | H34 | 1.079985 |
| C17 | C18 | 1.382152 |
| C17 | H36 | 1.082053 |
| C20 | H37 | 1.077692 |
| C21 | H38 | 1.078745 |
| C22 | C23 | 1.386689 |
| C22 | C24 | 1.388599 |
| C23 | H39 | 1.082040 |
| C23 | C25 | 1.385747 |
| C24 | H40 | 1.082250 |
| C24 | C26 | 1.385916 |
| C25 | H41 | 1.081205 |
| C25 | C27 | 1.385645 |
| C26 | H42 | 1.081148 |
| C26 | C27 | 1.386226 |
Solvation input
| CPCM Dielectric | -0.03461743Eh |
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 | -1769.53672465 | Eh |
| Nuclear Repulsion | 2597.64606081 | Eh |
| Electronic Energy | -4367.18278545 | Eh |
| One Electron Energy | -7591.70600494 | Eh |
| Two Electron Energy | 3224.52321949 | Eh |
| Potential Energy | -3533.33653807 | Eh |
| Kinetic Energy | 1763.79981342 | Eh |
| Virial Ratio | 2.00325259 | |
| Dispersion correction | -0.021989224 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.53989 | -14.12977 | -1.58988 |
| y | 23.72627 | -23.31160 | 0.41468 |
| z | -11.76353 | 10.49780 | -1.26573 |
| μ [Debye] | 5.27185 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53672465 | Eh |
| Final Single Point Energy | -1769.55871387 | |
| CPCM Dielectric | -0.03461743 | Eh |
| Nuclear Repulsion | 2597.64606081 | Eh |
| Dispersion correction | -0.021989224 | Eh |
Report data
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