GENERAL INFO
| Title: | mefentrifluconazole_CONF25_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436330 |
| 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 | 1.732167 |
| F2 | C19 | 1.342569 |
| F3 | C19 | 1.336782 |
| F4 | C19 | 1.335797 |
| O5 | H35 | 0.964175 |
| O5 | C10 | 1.409007 |
| O6 | C22 | 1.371166 |
| O6 | C18 | 1.365136 |
| N7 | C12 | 1.439946 |
| N7 | C20 | 1.333033 |
| N7 | N8 | 1.336221 |
| N8 | C21 | 1.307996 |
| N9 | C21 | 1.345407 |
| N9 | C20 | 1.310281 |
| C10 | C13 | 1.530175 |
| C10 | C11 | 1.534094 |
| C10 | C12 | 1.547820 |
| C11 | C15 | 1.394857 |
| C11 | C14 | 1.408675 |
| C12 | H29 | 1.089487 |
| C12 | H28 | 1.086762 |
| C13 | H32 | 1.086918 |
| C13 | H31 | 1.091649 |
| C13 | H30 | 1.090811 |
| C14 | C16 | 1.394003 |
| C14 | C19 | 1.512642 |
| C15 | C17 | 1.380754 |
| C15 | H33 | 1.079074 |
| C16 | C18 | 1.384314 |
| C16 | H34 | 1.079960 |
| C17 | H36 | 1.081762 |
| C17 | C18 | 1.380852 |
| C20 | H37 | 1.078808 |
| C21 | H38 | 1.078597 |
| C22 | C24 | 1.386470 |
| C22 | C23 | 1.388557 |
| C23 | H39 | 1.082090 |
| C23 | C25 | 1.385919 |
| C24 | H40 | 1.081689 |
| C24 | C26 | 1.385678 |
| C25 | H41 | 1.081017 |
| C25 | C27 | 1.386037 |
| C26 | H42 | 1.080953 |
| C26 | C27 | 1.385232 |
Solvation input
| CPCM Dielectric | -0.03388546Eh |
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 | -1769.53565528 | Eh |
| Nuclear Repulsion | 2677.63745554 | Eh |
| Electronic Energy | -4447.17311082 | Eh |
| One Electron Energy | -7751.99579619 | Eh |
| Two Electron Energy | 3304.82268537 | Eh |
| Potential Energy | -3533.34600888 | Eh |
| Kinetic Energy | 1763.81035360 | Eh |
| Virial Ratio | 2.00324598 | |
| Dispersion correction | -0.023886552 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.79010 | -13.37676 | 0.41334 |
| y | 23.12412 | -23.12777 | -0.00365 |
| z | -10.69147 | 9.27278 | -1.41869 |
| μ [Debye] | 3.75596 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53565528 | Eh |
| Final Single Point Energy | -1769.55954183 | |
| CPCM Dielectric | -0.03388546 | Eh |
| Nuclear Repulsion | 2677.63745554 | Eh |
| Dispersion correction | -0.023886552 | Eh |
Report data
This HTML file
