GENERAL INFO
| Title: | difenoconazole_RR_CONF8_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466437 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734866 |
| Cl2 | C27 | 1.731761 |
| O3 | C9 | 1.392838 |
| O3 | C10 | 1.433082 |
| O4 | C12 | 1.419470 |
| O4 | C9 | 1.398170 |
| O5 | C19 | 1.361003 |
| O5 | C22 | 1.374883 |
| N6 | C11 | 1.445631 |
| N6 | C20 | 1.313821 |
| N6 | N7 | 1.344634 |
| N7 | C21 | 1.293702 |
| N8 | C20 | 1.323972 |
| N8 | H45 | 1.013770 |
| N8 | C21 | 1.355284 |
| C9 | C11 | 1.533157 |
| C9 | C13 | 1.529321 |
| C10 | C14 | 1.511123 |
| C10 | H28 | 1.092578 |
| C10 | C12 | 1.532980 |
| C11 | H29 | 1.087779 |
| C11 | H30 | 1.089308 |
| C12 | H31 | 1.088644 |
| C12 | H32 | 1.095655 |
| C13 | C16 | 1.393743 |
| C13 | C15 | 1.394074 |
| C14 | H35 | 1.090671 |
| C14 | H34 | 1.091019 |
| C14 | H33 | 1.089564 |
| C15 | C17 | 1.385570 |
| C16 | C18 | 1.382381 |
| C16 | H36 | 1.080944 |
| C17 | C19 | 1.386149 |
| C17 | H37 | 1.081913 |
| C18 | C19 | 1.387447 |
| C18 | H38 | 1.081401 |
| C20 | H39 | 1.077390 |
| C21 | H40 | 1.076718 |
| C22 | C23 | 1.384908 |
| C22 | C24 | 1.387977 |
| C23 | C25 | 1.386623 |
| C23 | H41 | 1.082148 |
| C24 | C26 | 1.385089 |
| C24 | H42 | 1.082674 |
| C25 | H43 | 1.081420 |
| C25 | C27 | 1.385170 |
| C26 | C27 | 1.387140 |
| C26 | H44 | 1.081361 |
Solvation input
| CPCM Dielectric | -0.11463267Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.14054049 | Eh |
| Nuclear Repulsion | 2799.60013664 | Eh |
| Electronic Energy | -4844.74067713 | Eh |
| One Electron Energy | -8347.02251206 | Eh |
| Two Electron Energy | 3502.28183493 | Eh |
| Potential Energy | -4084.17435819 | Eh |
| Kinetic Energy | 2039.03381769 | Eh |
| Virial Ratio | 2.00299491 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.54398 | 13.85098 | -8.69300 |
| y | -10.60480 | 12.64375 | 2.03895 |
| z | 0.48334 | 0.19692 | 0.68026 |
| μ [Debye] | 22.76128 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14054049 | Eh |
| Dispersion correction | -0.02654436 | Eh |
| Final Single Point Energy | -2045.16708485 | Eh |
| CPCM Dielectric | -0.11463267 | Eh |
| Nuclear Repulsion | 2799.60013664 | Eh |
Report data
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