GENERAL INFO
| Title: | mefentrifluconazole_CONF150_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436338 |
| 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 | 1.731959 |
| F2 | C19 | 1.343241 |
| F3 | C19 | 1.335606 |
| F4 | C19 | 1.335762 |
| O5 | H35 | 0.963540 |
| O5 | C10 | 1.407551 |
| O6 | C22 | 1.371408 |
| O6 | C18 | 1.364518 |
| N7 | C12 | 1.442792 |
| N7 | C20 | 1.333980 |
| N7 | N8 | 1.336419 |
| N8 | C21 | 1.308059 |
| N9 | C20 | 1.311021 |
| N9 | C21 | 1.345359 |
| C10 | C12 | 1.548556 |
| C10 | C13 | 1.529283 |
| C10 | C11 | 1.528984 |
| C11 | C14 | 1.409918 |
| C11 | C15 | 1.392944 |
| C12 | H28 | 1.088513 |
| C12 | H29 | 1.087130 |
| C13 | H31 | 1.091526 |
| C13 | H30 | 1.087679 |
| C13 | H32 | 1.089895 |
| C14 | C16 | 1.391284 |
| C14 | C19 | 1.513739 |
| C15 | H33 | 1.079565 |
| C15 | C17 | 1.383881 |
| C16 | H34 | 1.080310 |
| C16 | C18 | 1.384484 |
| C17 | H36 | 1.081778 |
| C17 | C18 | 1.381532 |
| C20 | H37 | 1.078438 |
| C21 | H38 | 1.078627 |
| C22 | C23 | 1.386658 |
| C22 | C24 | 1.388484 |
| C23 | H39 | 1.082003 |
| C23 | C25 | 1.385702 |
| C24 | H40 | 1.082321 |
| C24 | C26 | 1.386026 |
| C25 | H41 | 1.081185 |
| C25 | C27 | 1.385606 |
| C26 | H42 | 1.081222 |
| C26 | C27 | 1.386222 |
Solvation input
| CPCM Dielectric | -0.03473716Eh |
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 | -1769.53543663 | Eh |
| Nuclear Repulsion | 2577.99799362 | Eh |
| Electronic Energy | -4347.53343025 | Eh |
| One Electron Energy | -7552.38200363 | Eh |
| Two Electron Energy | 3204.84857338 | Eh |
| Potential Energy | -3533.33481247 | Eh |
| Kinetic Energy | 1763.79937584 | Eh |
| Virial Ratio | 2.00325211 | |
| Dispersion correction | -0.021878452 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.00568 | -7.43632 | -1.43064 |
| y | 19.00170 | -18.68722 | 0.31448 |
| z | -8.47100 | 7.64297 | -0.82802 |
| μ [Debye] | 4.27691 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53543663 | Eh |
| Final Single Point Energy | -1769.55731508 | |
| CPCM Dielectric | -0.03473716 | Eh |
| Nuclear Repulsion | 2577.99799362 | Eh |
| Dispersion correction | -0.021878452 | Eh |
Report data
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