GENERAL INFO
| Title: | difenoconazole_RR_CONF115_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465340 |
| 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 | 1.733685 |
| Cl2 | C27 | 1.731902 |
| O3 | C10 | 1.436004 |
| O3 | C9 | 1.399301 |
| O4 | C12 | 1.416381 |
| O4 | C9 | 1.390035 |
| O5 | C19 | 1.356671 |
| O5 | C22 | 1.369113 |
| N6 | N7 | 1.343296 |
| N6 | C11 | 1.448189 |
| N6 | C20 | 1.313844 |
| N7 | C21 | 1.293163 |
| N8 | C21 | 1.356106 |
| N8 | H45 | 1.014145 |
| N8 | C20 | 1.324740 |
| C9 | C11 | 1.536804 |
| C9 | C13 | 1.526300 |
| C10 | C14 | 1.508285 |
| C10 | H28 | 1.094426 |
| C10 | C12 | 1.524238 |
| C11 | H29 | 1.087512 |
| C11 | H30 | 1.089528 |
| C12 | H32 | 1.096686 |
| C12 | H31 | 1.088969 |
| C13 | C16 | 1.391232 |
| C13 | C15 | 1.394907 |
| C14 | H33 | 1.090900 |
| C14 | H34 | 1.090222 |
| C14 | H35 | 1.091267 |
| C15 | C17 | 1.383437 |
| C16 | H36 | 1.080836 |
| C16 | C18 | 1.384841 |
| C17 | C19 | 1.388215 |
| C17 | H37 | 1.082367 |
| C18 | H38 | 1.081710 |
| C18 | C19 | 1.387380 |
| C20 | H39 | 1.077812 |
| C21 | H40 | 1.077081 |
| C22 | C23 | 1.385832 |
| C22 | C24 | 1.388436 |
| C23 | C25 | 1.386000 |
| C23 | H41 | 1.082507 |
| C24 | H42 | 1.082711 |
| C24 | C26 | 1.385640 |
| C25 | C27 | 1.385356 |
| C25 | H43 | 1.081522 |
| C26 | C27 | 1.386659 |
| C26 | H44 | 1.081637 |
Solvation input
| CPCM Dielectric | -0.10664277Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.14862965 | Eh |
| Nuclear Repulsion | 2772.05362048 | Eh |
| Electronic Energy | -4817.20225012 | Eh |
| One Electron Energy | -8291.90006339 | Eh |
| Two Electron Energy | 3474.69781327 | Eh |
| Potential Energy | -4084.18529480 | Eh |
| Kinetic Energy | 2039.03666515 | Eh |
| Virial Ratio | 2.00299748 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.72032 | 14.07218 | -6.64814 |
| y | -12.84085 | 13.78494 | 0.94409 |
| z | -11.64460 | 6.32428 | -5.32032 |
| μ [Debye] | 21.77579 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14862965 | Eh |
| Dispersion correction | -0.02539387 | Eh |
| Final Single Point Energy | -2045.17402352 | Eh |
| CPCM Dielectric | -0.10664277 | Eh |
| Nuclear Repulsion | 2772.05362048 | Eh |
Report data
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