GENERAL INFO
| Title: | mefentrifluconazole_CONF211_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207827 |
| 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 | 1.731727 |
| F2 | C19 | 1.343482 |
| F3 | C19 | 1.339367 |
| F4 | C19 | 1.332880 |
| O5 | C10 | 1.404085 |
| O5 | H35 | 0.963635 |
| O6 | C22 | 1.374040 |
| O6 | C18 | 1.364203 |
| N7 | C12 | 1.442531 |
| N7 | N8 | 1.335355 |
| N7 | C20 | 1.333917 |
| N8 | C21 | 1.306708 |
| N9 | C21 | 1.345713 |
| N9 | C20 | 1.310558 |
| C10 | C12 | 1.538235 |
| C10 | C11 | 1.537324 |
| C10 | C13 | 1.531344 |
| C11 | C14 | 1.405158 |
| C11 | C15 | 1.397563 |
| C12 | H28 | 1.089312 |
| C12 | H29 | 1.088920 |
| C13 | H30 | 1.091796 |
| C13 | H32 | 1.091194 |
| C13 | H31 | 1.087720 |
| C14 | C19 | 1.512878 |
| C14 | C16 | 1.396285 |
| C15 | C17 | 1.378386 |
| C15 | H33 | 1.080794 |
| C16 | C18 | 1.382671 |
| C16 | H34 | 1.079364 |
| C17 | C18 | 1.383524 |
| C17 | H36 | 1.081714 |
| C20 | H37 | 1.078989 |
| C21 | H38 | 1.078851 |
| C22 | C23 | 1.388303 |
| C22 | C24 | 1.384811 |
| C23 | C25 | 1.385139 |
| C23 | H39 | 1.082259 |
| C24 | C26 | 1.386712 |
| C24 | H40 | 1.081675 |
| C25 | C27 | 1.386607 |
| C25 | H41 | 1.081003 |
| C26 | C27 | 1.384925 |
| C26 | H42 | 1.080911 |
Solvation input
| CPCM Dielectric | -0.04357231Eh |
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 | -1769.53513737 | Eh |
| Nuclear Repulsion | 2702.95552133 | Eh |
| Electronic Energy | -4472.49065870 | Eh |
| One Electron Energy | -7803.47727548 | Eh |
| Two Electron Energy | 3330.98661678 | Eh |
| Potential Energy | -3533.34508493 | Eh |
| Kinetic Energy | 1763.80994756 | Eh |
| Virial Ratio | 2.00324592 | |
| Dispersion correction | -0.023777522 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.69656 | -15.47482 | 0.22174 |
| y | 14.13587 | -14.36062 | -0.22475 |
| z | -20.93210 | 17.24066 | -3.69144 |
| μ [Debye] | 9.41715 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53513737 | Eh |
| Final Single Point Energy | -1769.55891489 | |
| CPCM Dielectric | -0.04357231 | Eh |
| Nuclear Repulsion | 2702.95552133 | Eh |
| Dispersion correction | -0.023777522 | Eh |
Report data
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