GENERAL INFO
| Title: | mefentrifluconazole_CONF127_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207912 |
| 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 | 1.732129 |
| F2 | C19 | 1.343847 |
| F3 | C19 | 1.335201 |
| F4 | C19 | 1.335636 |
| O5 | C10 | 1.404306 |
| O5 | H35 | 0.961659 |
| O6 | C22 | 1.367736 |
| O6 | C18 | 1.361107 |
| N7 | C12 | 1.441433 |
| N7 | N8 | 1.335613 |
| N7 | C20 | 1.335577 |
| N8 | C21 | 1.308684 |
| N9 | C21 | 1.346906 |
| N9 | C20 | 1.311495 |
| C10 | C12 | 1.549103 |
| C10 | C11 | 1.530286 |
| C10 | C13 | 1.529857 |
| C11 | C14 | 1.408757 |
| C11 | C15 | 1.393876 |
| C12 | H28 | 1.088920 |
| C12 | H29 | 1.087625 |
| C13 | H31 | 1.091910 |
| C13 | H32 | 1.090323 |
| C13 | H30 | 1.087622 |
| C14 | C19 | 1.514580 |
| C14 | C16 | 1.393368 |
| C15 | C17 | 1.381602 |
| C15 | H33 | 1.079806 |
| C16 | C18 | 1.385018 |
| C16 | H34 | 1.080273 |
| C17 | C18 | 1.381140 |
| C17 | H36 | 1.082207 |
| C20 | H37 | 1.078597 |
| C21 | H38 | 1.079033 |
| C22 | C24 | 1.388935 |
| C22 | C23 | 1.386355 |
| C23 | C25 | 1.385972 |
| C23 | H39 | 1.082220 |
| C24 | C26 | 1.385384 |
| C24 | H40 | 1.082487 |
| C25 | C27 | 1.385314 |
| C25 | H41 | 1.081289 |
| C26 | C27 | 1.386310 |
| C26 | H42 | 1.081318 |
Solvation input
| CPCM Dielectric | -0.02977648Eh |
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 | -1769.54480485 | Eh |
| Nuclear Repulsion | 2607.26612793 | Eh |
| Electronic Energy | -4376.81093278 | Eh |
| One Electron Energy | -7611.19591938 | Eh |
| Two Electron Energy | 3234.38498660 | Eh |
| Potential Energy | -3533.34641310 | Eh |
| Kinetic Energy | 1763.80160825 | Eh |
| Virial Ratio | 2.00325615 | |
| Dispersion correction | -0.022107919 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.07735 | -15.12468 | -1.04732 |
| y | 22.00144 | -21.02827 | 0.97318 |
| z | -14.01990 | 12.70039 | -1.31951 |
| μ [Debye] | 4.94512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.54480485 | Eh |
| Final Single Point Energy | -1769.56691277 | |
| CPCM Dielectric | -0.02977648 | Eh |
| Nuclear Repulsion | 2607.26612793 | Eh |
| Dispersion correction | -0.022107919 | Eh |
Report data
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