GENERAL INFO
| Title: | mefentrifluconazole_CONF127_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436342 |
| 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 | 1.732146 |
| F2 | C19 | 1.343272 |
| F3 | C19 | 1.335827 |
| F4 | C19 | 1.335349 |
| O5 | H35 | 0.963350 |
| O5 | C10 | 1.407452 |
| O6 | C22 | 1.371913 |
| O6 | C18 | 1.365235 |
| N7 | C20 | 1.333802 |
| N7 | C12 | 1.442609 |
| N7 | N8 | 1.336711 |
| N8 | C21 | 1.307930 |
| N9 | C20 | 1.311100 |
| N9 | C21 | 1.345289 |
| C10 | C11 | 1.529268 |
| C10 | C13 | 1.529940 |
| C10 | C12 | 1.549019 |
| C11 | C14 | 1.408925 |
| C11 | C15 | 1.393655 |
| C12 | H29 | 1.086927 |
| C12 | H28 | 1.088550 |
| C13 | H31 | 1.091428 |
| C13 | H32 | 1.089914 |
| C13 | H30 | 1.087710 |
| C14 | C16 | 1.393400 |
| C14 | C19 | 1.513692 |
| C15 | C17 | 1.381695 |
| C15 | H33 | 1.079441 |
| C16 | C18 | 1.384788 |
| C16 | H34 | 1.080306 |
| C17 | C18 | 1.380657 |
| C17 | H36 | 1.081864 |
| C20 | H37 | 1.078282 |
| C21 | H38 | 1.078584 |
| C22 | C23 | 1.386313 |
| C22 | C24 | 1.388722 |
| C23 | H39 | 1.081920 |
| C23 | C25 | 1.385939 |
| C24 | H40 | 1.082258 |
| C24 | C26 | 1.385649 |
| C25 | H41 | 1.081066 |
| C25 | C27 | 1.385352 |
| C26 | H42 | 1.081104 |
| C26 | C27 | 1.386227 |
Solvation input
| CPCM Dielectric | -0.03405270Eh |
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 | -1769.53493019 | Eh |
| Nuclear Repulsion | 2607.93236430 | Eh |
| Electronic Energy | -4377.46729448 | Eh |
| One Electron Energy | -7612.47313735 | Eh |
| Two Electron Energy | 3235.00584287 | Eh |
| Potential Energy | -3533.34014651 | Eh |
| Kinetic Energy | 1763.80521632 | Eh |
| Virial Ratio | 2.00324850 | |
| Dispersion correction | -0.022118133 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.98343 | -15.04664 | -1.06320 |
| y | 22.01795 | -20.91089 | 1.10705 |
| z | -14.02982 | 12.76737 | -1.26245 |
| μ [Debye] | 5.05155 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53493019 | Eh |
| Final Single Point Energy | -1769.55704832 | |
| CPCM Dielectric | -0.0340527 | Eh |
| Nuclear Repulsion | 2607.9323643 | Eh |
| Dispersion correction | -0.022118133 | Eh |
Report data
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