GENERAL INFO
| Title: | difenoconazole_RR_CONF45_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465270 |
| 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 | 1.734523 |
| Cl2 | C27 | 1.732480 |
| O3 | C9 | 1.400015 |
| O3 | C10 | 1.435161 |
| O4 | C9 | 1.394471 |
| O4 | C12 | 1.418131 |
| O5 | C19 | 1.361746 |
| O5 | C22 | 1.375566 |
| N6 | C11 | 1.448713 |
| N6 | C20 | 1.323571 |
| N6 | N7 | 1.336740 |
| N7 | C21 | 1.318256 |
| N7 | H45 | 1.016493 |
| N8 | C20 | 1.323153 |
| N8 | C21 | 1.324038 |
| C9 | C11 | 1.530634 |
| C9 | C13 | 1.525324 |
| C10 | H28 | 1.094237 |
| C10 | C14 | 1.508049 |
| C10 | C12 | 1.523557 |
| C11 | H30 | 1.087310 |
| C11 | H29 | 1.089071 |
| C12 | H32 | 1.096097 |
| C12 | H31 | 1.088260 |
| C13 | C15 | 1.395021 |
| C13 | C16 | 1.391219 |
| C14 | H34 | 1.090841 |
| C14 | H33 | 1.089888 |
| C14 | H35 | 1.090730 |
| C15 | C17 | 1.383884 |
| C16 | H36 | 1.080239 |
| C16 | C18 | 1.384455 |
| C17 | H37 | 1.081936 |
| C17 | C19 | 1.387614 |
| C18 | H38 | 1.081576 |
| C18 | C19 | 1.386748 |
| C20 | H39 | 1.078167 |
| C21 | H40 | 1.077832 |
| C22 | C23 | 1.387784 |
| C22 | C24 | 1.384657 |
| C23 | H41 | 1.082532 |
| C23 | C25 | 1.385204 |
| C24 | H42 | 1.082080 |
| C24 | C26 | 1.387127 |
| C25 | H43 | 1.081289 |
| C25 | C27 | 1.387041 |
| C26 | H44 | 1.081246 |
| C26 | C27 | 1.385044 |
Solvation input
| CPCM Dielectric | -0.11826868Eh |
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 | -2045.13430484 | Eh |
| Nuclear Repulsion | 2724.75333324 | Eh |
| Electronic Energy | -4769.88763809 | Eh |
| One Electron Energy | -8195.51744498 | Eh |
| Two Electron Energy | 3425.62980690 | Eh |
| Potential Energy | -4084.14460145 | Eh |
| Kinetic Energy | 2039.01029661 | Eh |
| Virial Ratio | 2.00300342 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.33164 | -14.85431 | 7.47733 |
| y | 10.78855 | -11.79318 | -1.00463 |
| z | -12.22199 | 9.74048 | -2.48151 |
| μ [Debye] | 20.18732 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13430484 | Eh |
| Dispersion correction | -0.02518868 | Eh |
| Final Single Point Energy | -2045.15949353 | Eh |
| CPCM Dielectric | -0.11826868 | Eh |
| Nuclear Repulsion | 2724.75333324 | Eh |
Report data
This HTML file
