GENERAL INFO
| Title: | mefentrifluconazole_CONF10_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207859 |
| 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 | 1.732006 |
| F2 | C19 | 1.336437 |
| F3 | C19 | 1.336810 |
| F4 | C19 | 1.342829 |
| O5 | C10 | 1.408639 |
| O5 | H35 | 0.964056 |
| O6 | C22 | 1.372984 |
| O6 | C18 | 1.365958 |
| N7 | C12 | 1.439741 |
| N7 | N8 | 1.336222 |
| N7 | C20 | 1.334153 |
| N8 | C21 | 1.308181 |
| N9 | C21 | 1.346521 |
| N9 | C20 | 1.310140 |
| C10 | C12 | 1.548916 |
| C10 | C11 | 1.534256 |
| C10 | C13 | 1.530842 |
| C11 | C14 | 1.408817 |
| C11 | C15 | 1.395067 |
| C12 | H29 | 1.089653 |
| C12 | H28 | 1.086675 |
| C13 | H32 | 1.091498 |
| C13 | H31 | 1.090694 |
| C13 | H30 | 1.087195 |
| C14 | C19 | 1.512372 |
| C14 | C16 | 1.393438 |
| C15 | C17 | 1.381106 |
| C15 | H33 | 1.079166 |
| C16 | C18 | 1.384221 |
| C16 | H34 | 1.080182 |
| C17 | C18 | 1.380418 |
| C17 | H36 | 1.081988 |
| C20 | H37 | 1.078892 |
| C21 | H38 | 1.078673 |
| C22 | C23 | 1.388757 |
| C22 | C24 | 1.386107 |
| C23 | C25 | 1.385346 |
| C23 | H39 | 1.082519 |
| C24 | C26 | 1.386365 |
| C24 | H40 | 1.082129 |
| C25 | C27 | 1.386693 |
| C25 | H41 | 1.081246 |
| C26 | C27 | 1.385689 |
| C26 | H42 | 1.081348 |
Solvation input
| CPCM Dielectric | -0.03298143Eh |
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 | -1769.53536442 | Eh |
| Nuclear Repulsion | 2704.31843981 | Eh |
| Electronic Energy | -4473.85380423 | Eh |
| One Electron Energy | -7805.43457396 | Eh |
| Two Electron Energy | 3331.58076973 | Eh |
| Potential Energy | -3533.33307444 | Eh |
| Kinetic Energy | 1763.79771002 | Eh |
| Virial Ratio | 2.00325301 | |
| Dispersion correction | -0.024416584 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.88949 | -13.99063 | 0.89886 |
| y | 18.99741 | -19.20821 | -0.21080 |
| z | -15.46727 | 14.08944 | -1.37783 |
| μ [Debye] | 4.21570 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53536442 | Eh |
| Final Single Point Energy | -1769.55978101 | |
| CPCM Dielectric | -0.03298143 | Eh |
| Nuclear Repulsion | 2704.31843981 | Eh |
| Dispersion correction | -0.024416584 | Eh |
Report data
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