GENERAL INFO
| Title: | mefentrifluconazole_CONF35_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436329 |
| 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 | 1.731886 |
| F2 | C19 | 1.336826 |
| F3 | C19 | 1.336418 |
| F4 | C19 | 1.342730 |
| O5 | H35 | 0.963725 |
| O5 | C10 | 1.408735 |
| O6 | C18 | 1.364201 |
| O6 | C22 | 1.371262 |
| N7 | C12 | 1.439565 |
| N7 | N8 | 1.336154 |
| N7 | C20 | 1.333277 |
| N8 | C21 | 1.308121 |
| N9 | C21 | 1.345814 |
| N9 | C20 | 1.310171 |
| C10 | C11 | 1.533831 |
| C10 | C12 | 1.548031 |
| C10 | C13 | 1.529698 |
| C11 | C14 | 1.408880 |
| C11 | C15 | 1.394417 |
| C12 | H29 | 1.089610 |
| C12 | H28 | 1.087410 |
| C13 | H30 | 1.091448 |
| C13 | H32 | 1.090496 |
| C13 | H31 | 1.086345 |
| C14 | C19 | 1.511788 |
| C14 | C16 | 1.391511 |
| C15 | H33 | 1.079602 |
| C15 | C17 | 1.382970 |
| C16 | C18 | 1.384509 |
| C16 | H34 | 1.080312 |
| C17 | C18 | 1.381821 |
| C17 | H36 | 1.081598 |
| C20 | H37 | 1.078877 |
| C21 | H38 | 1.078670 |
| C22 | C23 | 1.388474 |
| C22 | C24 | 1.386577 |
| C23 | C25 | 1.385831 |
| C23 | H39 | 1.082194 |
| C24 | C26 | 1.385847 |
| C24 | H40 | 1.082036 |
| C25 | H41 | 1.081150 |
| C25 | C27 | 1.386217 |
| C26 | H42 | 1.081209 |
| C26 | C27 | 1.385488 |
Solvation input
| CPCM Dielectric | -0.03381929Eh |
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 | -1769.53573479 | Eh |
| Nuclear Repulsion | 2659.13027754 | Eh |
| Electronic Energy | -4428.66601233 | Eh |
| One Electron Energy | -7714.97049080 | Eh |
| Two Electron Energy | 3286.30447847 | Eh |
| Potential Energy | -3533.34240759 | Eh |
| Kinetic Energy | 1763.80667281 | Eh |
| Virial Ratio | 2.00324812 | |
| Dispersion correction | -0.023745931 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.00829 | -5.88382 | 0.12447 |
| y | 18.49826 | -18.48421 | 0.01405 |
| z | -6.14625 | 4.81927 | -1.32698 |
| μ [Debye] | 3.38792 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53573479 | Eh |
| Final Single Point Energy | -1769.55948072 | |
| CPCM Dielectric | -0.03381929 | Eh |
| Nuclear Repulsion | 2659.13027754 | Eh |
| Dispersion correction | -0.023745931 | Eh |
Report data
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