GENERAL INFO
| Title: | mefentrifluconazole_CONF14_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207843 |
| 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 | 1.732469 |
| F2 | C19 | 1.343478 |
| F3 | C19 | 1.334660 |
| F4 | C19 | 1.338398 |
| O5 | C10 | 1.405988 |
| O5 | H35 | 0.970655 |
| O6 | C22 | 1.370367 |
| O6 | C18 | 1.369864 |
| N7 | C12 | 1.444352 |
| N7 | N8 | 1.338518 |
| N7 | C20 | 1.330989 |
| N8 | C21 | 1.309739 |
| N9 | C21 | 1.343684 |
| N9 | C20 | 1.313517 |
| C10 | C12 | 1.546813 |
| C10 | C11 | 1.534884 |
| C10 | C13 | 1.524008 |
| C11 | C14 | 1.404138 |
| C11 | C15 | 1.396566 |
| C12 | H28 | 1.090375 |
| C12 | H29 | 1.086408 |
| C13 | H31 | 1.091271 |
| C13 | H32 | 1.089389 |
| C13 | H30 | 1.089246 |
| C14 | C19 | 1.511301 |
| C14 | C16 | 1.395225 |
| C15 | C17 | 1.379337 |
| C15 | H33 | 1.081211 |
| C16 | C18 | 1.379985 |
| C16 | H34 | 1.080423 |
| C17 | C18 | 1.382975 |
| C17 | H36 | 1.082082 |
| C20 | H37 | 1.078268 |
| C21 | H38 | 1.078516 |
| C22 | C24 | 1.389496 |
| C22 | C23 | 1.387542 |
| C23 | C25 | 1.385286 |
| C23 | H39 | 1.082107 |
| C24 | C26 | 1.386177 |
| C24 | H40 | 1.082369 |
| C25 | C27 | 1.385976 |
| C25 | H41 | 1.081204 |
| C26 | C27 | 1.385537 |
| C26 | H42 | 1.081307 |
Solvation input
| CPCM Dielectric | -0.03636578Eh |
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 | -1769.53768292 | Eh |
| Nuclear Repulsion | 2696.14430106 | Eh |
| Electronic Energy | -4465.68198399 | Eh |
| One Electron Energy | -7789.30441791 | Eh |
| Two Electron Energy | 3323.62243392 | Eh |
| Potential Energy | -3533.34223708 | Eh |
| Kinetic Energy | 1763.80455416 | Eh |
| Virial Ratio | 2.00325043 | |
| Dispersion correction | -0.023974323 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.10748 | -6.55926 | -0.45178 |
| y | 14.73703 | -13.47225 | 1.26478 |
| z | -13.80229 | 11.43005 | -2.37224 |
| μ [Debye] | 6.92905 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53768292 | Eh |
| Final Single Point Energy | -1769.56165725 | |
| CPCM Dielectric | -0.03636578 | Eh |
| Nuclear Repulsion | 2696.14430106 | Eh |
| Dispersion correction | -0.023974323 | Eh |
Report data
This HTML file
