GENERAL INFO
| Title: | mefentrifluconazole_CONF52_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207875 |
| 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 | 1.732603 |
| F2 | C19 | 1.343871 |
| F3 | C19 | 1.333687 |
| F4 | C19 | 1.338357 |
| O5 | C10 | 1.401304 |
| O5 | H35 | 0.970961 |
| O6 | C18 | 1.366467 |
| O6 | C22 | 1.366361 |
| N7 | C12 | 1.444726 |
| N7 | N8 | 1.336737 |
| N7 | C20 | 1.332708 |
| N8 | C21 | 1.309816 |
| N9 | C21 | 1.344600 |
| N9 | C20 | 1.313413 |
| C10 | C12 | 1.549532 |
| C10 | C11 | 1.536954 |
| C10 | C13 | 1.524183 |
| C11 | C14 | 1.405672 |
| C11 | C15 | 1.395472 |
| C12 | H28 | 1.091192 |
| C12 | H29 | 1.086975 |
| C13 | H30 | 1.091565 |
| C13 | H31 | 1.090199 |
| C13 | H32 | 1.089294 |
| C14 | C19 | 1.512179 |
| C14 | C16 | 1.393470 |
| C15 | C17 | 1.381305 |
| C15 | H33 | 1.081922 |
| C16 | C18 | 1.383232 |
| C16 | H34 | 1.080997 |
| C17 | C18 | 1.380003 |
| C17 | H36 | 1.082160 |
| C20 | H37 | 1.078571 |
| C21 | H38 | 1.078777 |
| C22 | C23 | 1.389825 |
| C22 | C24 | 1.387519 |
| C23 | C25 | 1.385985 |
| C23 | H39 | 1.082896 |
| C24 | C26 | 1.385213 |
| C24 | H40 | 1.082331 |
| C25 | C27 | 1.385614 |
| C25 | H41 | 1.081461 |
| C26 | C27 | 1.385899 |
| C26 | H42 | 1.081414 |
Solvation input
| CPCM Dielectric | -0.03086172Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.54626366 | Eh |
| Nuclear Repulsion | 2727.32754134 | Eh |
| Electronic Energy | -4496.87380500 | Eh |
| One Electron Energy | -7851.89279156 | Eh |
| Two Electron Energy | 3355.01898657 | Eh |
| Potential Energy | -3533.34739884 | Eh |
| Kinetic Energy | 1763.80113518 | Eh |
| Virial Ratio | 2.00325724 | |
| Dispersion correction | -0.024311737 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.47070 | -12.80852 | 0.66218 |
| y | 16.62935 | -15.26821 | 1.36114 |
| z | -17.83892 | 15.31567 | -2.52325 |
| μ [Debye] | 7.47911 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54626366 | Eh |
| Final Single Point Energy | -1769.5705754 | |
| CPCM Dielectric | -0.03086172 | Eh |
| Nuclear Repulsion | 2727.32754134 | Eh |
| Dispersion correction | -0.024311737 | Eh |
Report data
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