GENERAL INFO
| Title: | difenoconazole_RR_CONF144_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466419 |
| 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 | 1.734482 |
| Cl2 | C27 | 1.732240 |
| O3 | C9 | 1.400943 |
| O3 | C10 | 1.433793 |
| O4 | C9 | 1.397184 |
| O4 | C12 | 1.419544 |
| O5 | C22 | 1.375549 |
| O5 | C19 | 1.360911 |
| N6 | N7 | 1.345518 |
| N6 | C11 | 1.448274 |
| N6 | C20 | 1.314763 |
| N7 | C21 | 1.293622 |
| N8 | C21 | 1.355757 |
| N8 | C20 | 1.324821 |
| N8 | H45 | 1.014532 |
| C9 | C11 | 1.538023 |
| C9 | C13 | 1.525630 |
| C10 | C12 | 1.516075 |
| C10 | H28 | 1.095445 |
| C10 | C14 | 1.507184 |
| C11 | H30 | 1.087180 |
| C11 | H29 | 1.088538 |
| C12 | H32 | 1.096327 |
| C12 | H31 | 1.088458 |
| C13 | C15 | 1.395751 |
| C13 | C16 | 1.391425 |
| C14 | H35 | 1.090580 |
| C14 | H33 | 1.089710 |
| C14 | H34 | 1.090367 |
| C15 | C17 | 1.383022 |
| C16 | C18 | 1.384811 |
| C16 | H36 | 1.080779 |
| C17 | H37 | 1.082120 |
| C17 | C19 | 1.388041 |
| C18 | H38 | 1.081323 |
| C18 | C19 | 1.386454 |
| C20 | H39 | 1.078355 |
| C21 | H40 | 1.076603 |
| C22 | C23 | 1.387870 |
| C22 | C24 | 1.384456 |
| C23 | H41 | 1.082613 |
| C23 | C25 | 1.385093 |
| C24 | H42 | 1.082202 |
| C24 | C26 | 1.386904 |
| C25 | C27 | 1.387006 |
| C25 | H43 | 1.081379 |
| C26 | H44 | 1.081217 |
| C26 | C27 | 1.385185 |
Solvation input
| CPCM Dielectric | -0.12454788Eh |
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 | -2045.14340062 | Eh |
| Nuclear Repulsion | 2777.50202649 | Eh |
| Electronic Energy | -4822.64542711 | Eh |
| One Electron Energy | -8301.14667281 | Eh |
| Two Electron Energy | 3478.50124570 | Eh |
| Potential Energy | -4084.15220083 | Eh |
| Kinetic Energy | 2039.00880021 | Eh |
| Virial Ratio | 2.00300862 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.00390 | 18.42918 | -3.57471 |
| y | -13.80760 | 16.76578 | 2.95818 |
| z | 3.54577 | -0.49371 | 3.05205 |
| μ [Debye] | 14.11658 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14340062 | Eh |
| Dispersion correction | -0.02541364 | Eh |
| Final Single Point Energy | -2045.16881426 | Eh |
| CPCM Dielectric | -0.12454788 | Eh |
| Nuclear Repulsion | 2777.50202649 | Eh |
Report data
This HTML file
