GENERAL INFO
| Title: | difenoconazole_RR_CONF87_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466283 |
| 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 | 1.733755 |
| Cl2 | C27 | 1.731468 |
| O3 | C9 | 1.393438 |
| O3 | C10 | 1.433892 |
| O4 | C12 | 1.419808 |
| O4 | C9 | 1.394528 |
| O5 | C19 | 1.354771 |
| O5 | C22 | 1.371848 |
| N6 | C20 | 1.323741 |
| N6 | C11 | 1.449440 |
| N6 | N7 | 1.336760 |
| N7 | H45 | 1.015933 |
| N7 | C21 | 1.319780 |
| N8 | C21 | 1.321392 |
| N8 | C20 | 1.322264 |
| C9 | C11 | 1.538172 |
| C9 | C13 | 1.526591 |
| C10 | H28 | 1.094451 |
| C10 | C12 | 1.523936 |
| C10 | C14 | 1.508821 |
| C11 | H29 | 1.090501 |
| C11 | H30 | 1.087806 |
| C12 | H31 | 1.088943 |
| C12 | H32 | 1.096059 |
| C13 | C16 | 1.391334 |
| C13 | C15 | 1.395387 |
| C14 | H35 | 1.090957 |
| C14 | H33 | 1.089971 |
| C14 | H34 | 1.091240 |
| C15 | C17 | 1.382436 |
| C16 | H36 | 1.081365 |
| C16 | C18 | 1.385170 |
| C17 | C19 | 1.389377 |
| C17 | H37 | 1.082330 |
| C18 | H38 | 1.081485 |
| C18 | C19 | 1.387266 |
| C20 | H39 | 1.079089 |
| C21 | H40 | 1.078128 |
| C22 | C24 | 1.387344 |
| C22 | C23 | 1.384369 |
| C23 | H41 | 1.082234 |
| C23 | C25 | 1.386682 |
| C24 | H42 | 1.082615 |
| C24 | C26 | 1.385078 |
| C25 | C27 | 1.385205 |
| C25 | H43 | 1.081396 |
| C26 | H44 | 1.081373 |
| C26 | C27 | 1.386771 |
Solvation input
| CPCM Dielectric | -0.10464792Eh |
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 | -2045.13727456 | Eh |
| Nuclear Repulsion | 2786.08367431 | Eh |
| Electronic Energy | -4831.22094888 | Eh |
| One Electron Energy | -8317.64253605 | Eh |
| Two Electron Energy | 3486.42158718 | Eh |
| Potential Energy | -4084.16092703 | Eh |
| Kinetic Energy | 2039.02365247 | Eh |
| Virial Ratio | 2.00299831 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.87295 | -15.86059 | 6.01236 |
| y | 13.75725 | -11.18524 | 2.57201 |
| z | -10.48543 | 12.42191 | 1.93648 |
| μ [Debye] | 17.33531 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13727456 | Eh |
| Dispersion correction | -0.02592432 | Eh |
| Final Single Point Energy | -2045.16319888 | Eh |
| CPCM Dielectric | -0.10464792 | Eh |
| Nuclear Repulsion | 2786.08367431 | Eh |
Report data
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