GENERAL INFO
| Title: | difenoconazole_RR_CONF125_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465379 |
| 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 | 1.733544 |
| Cl2 | C27 | 1.732453 |
| O3 | C10 | 1.431456 |
| O3 | C9 | 1.397744 |
| O4 | C12 | 1.420627 |
| O4 | C9 | 1.402348 |
| O5 | C19 | 1.361993 |
| O5 | C22 | 1.372866 |
| N6 | N7 | 1.346082 |
| N6 | C11 | 1.448507 |
| N6 | C20 | 1.314209 |
| N7 | C21 | 1.293662 |
| N8 | C21 | 1.355654 |
| N8 | H45 | 1.014383 |
| N8 | C20 | 1.325052 |
| C9 | C11 | 1.540779 |
| C9 | C13 | 1.522663 |
| C10 | C12 | 1.514238 |
| C10 | H28 | 1.096332 |
| C10 | C14 | 1.506524 |
| C11 | H29 | 1.089771 |
| C11 | H30 | 1.086997 |
| C12 | H32 | 1.095819 |
| C12 | H31 | 1.088844 |
| C13 | C15 | 1.394502 |
| C13 | C16 | 1.391655 |
| C14 | H33 | 1.090482 |
| C14 | H34 | 1.089776 |
| C14 | H35 | 1.090112 |
| C15 | C17 | 1.383520 |
| C16 | H36 | 1.080636 |
| C16 | C18 | 1.385316 |
| C17 | C19 | 1.387574 |
| C17 | H37 | 1.082095 |
| C18 | H38 | 1.081656 |
| C18 | C19 | 1.386523 |
| C20 | H39 | 1.077519 |
| C21 | H40 | 1.076604 |
| C22 | C23 | 1.385776 |
| C22 | C24 | 1.388207 |
| C23 | H41 | 1.082149 |
| C23 | C25 | 1.386067 |
| C24 | C26 | 1.385860 |
| C24 | H42 | 1.082455 |
| C25 | C27 | 1.385207 |
| C25 | H43 | 1.081252 |
| C26 | C27 | 1.386695 |
| C26 | H44 | 1.081395 |
Solvation input
| CPCM Dielectric | -0.12274582Eh |
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 | -2045.14285237 | Eh |
| Nuclear Repulsion | 2757.99826138 | Eh |
| Electronic Energy | -4803.14111375 | Eh |
| One Electron Energy | -8264.02856603 | Eh |
| Two Electron Energy | 3460.88745228 | Eh |
| Potential Energy | -4084.14696706 | Eh |
| Kinetic Energy | 2039.00411469 | Eh |
| Virial Ratio | 2.00301065 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.67140 | 18.74347 | -6.92792 |
| y | -12.47670 | 13.97705 | 1.50035 |
| z | 8.17277 | -2.53528 | 5.63749 |
| μ [Debye] | 23.02095 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14285237 | Eh |
| Dispersion correction | -0.02485001 | Eh |
| Final Single Point Energy | -2045.16770238 | Eh |
| CPCM Dielectric | -0.12274582 | Eh |
| Nuclear Repulsion | 2757.99826138 | Eh |
Report data
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