GENERAL INFO
| Title: | mefentrifluconazole_CONF42_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436322 |
| 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 | 1.732404 |
| F2 | C19 | 1.343545 |
| F3 | C19 | 1.334302 |
| F4 | C19 | 1.338158 |
| O5 | C10 | 1.406845 |
| O5 | H35 | 0.970873 |
| O6 | C18 | 1.368899 |
| O6 | C22 | 1.370892 |
| N7 | C20 | 1.330564 |
| N7 | N8 | 1.338069 |
| N7 | C12 | 1.444635 |
| N8 | C21 | 1.309373 |
| N9 | C21 | 1.343294 |
| N9 | C20 | 1.312694 |
| C10 | C12 | 1.547059 |
| C10 | C13 | 1.524130 |
| C10 | C11 | 1.535024 |
| C11 | C14 | 1.406489 |
| C11 | C15 | 1.394667 |
| C12 | H29 | 1.087300 |
| C12 | H28 | 1.090684 |
| C13 | H30 | 1.091362 |
| C13 | H31 | 1.088812 |
| C13 | H32 | 1.089425 |
| C14 | C19 | 1.511744 |
| C14 | C16 | 1.393404 |
| C15 | H33 | 1.080860 |
| C15 | C17 | 1.381376 |
| C16 | H34 | 1.080781 |
| C16 | C18 | 1.383505 |
| C17 | C18 | 1.380206 |
| C17 | H36 | 1.081793 |
| C20 | H37 | 1.078318 |
| C21 | H38 | 1.078298 |
| C22 | C24 | 1.387071 |
| C22 | C23 | 1.388764 |
| C23 | H39 | 1.082076 |
| C23 | C25 | 1.385820 |
| C24 | C26 | 1.385493 |
| C24 | H40 | 1.081763 |
| C25 | H41 | 1.080992 |
| C25 | C27 | 1.385722 |
| C26 | C27 | 1.385539 |
| C26 | H42 | 1.081073 |
Solvation input
| CPCM Dielectric | -0.03713006Eh |
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 | -1769.53800697 | Eh |
| Nuclear Repulsion | 2704.89429822 | Eh |
| Electronic Energy | -4474.43230519 | Eh |
| One Electron Energy | -7807.06970169 | Eh |
| Two Electron Energy | 3332.63739650 | Eh |
| Potential Energy | -3533.34934620 | Eh |
| Kinetic Energy | 1763.81133923 | Eh |
| Virial Ratio | 2.00324676 | |
| Dispersion correction | -0.023675472 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.48990 | -13.72551 | 0.76439 |
| y | 18.01464 | -16.61924 | 1.39541 |
| z | -16.74252 | 14.21048 | -2.53204 |
| μ [Debye] | 7.60107 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53800697 | Eh |
| Final Single Point Energy | -1769.56168244 | |
| CPCM Dielectric | -0.03713006 | Eh |
| Nuclear Repulsion | 2704.89429822 | Eh |
| Dispersion correction | -0.023675472 | Eh |
Report data
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