GENERAL INFO
| Title: | difenoconazole_RR_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210172 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733989 |
| Cl2 | C27 | 1.732273 |
| O3 | C10 | 1.427382 |
| O3 | C9 | 1.400728 |
| O4 | C12 | 1.418800 |
| O4 | C9 | 1.400730 |
| O5 | C22 | 1.367432 |
| O5 | C19 | 1.360564 |
| N6 | C11 | 1.440528 |
| N6 | C20 | 1.336289 |
| N6 | N7 | 1.335079 |
| N7 | C21 | 1.307554 |
| N8 | C21 | 1.348175 |
| N8 | C20 | 1.311278 |
| C9 | C11 | 1.540287 |
| C9 | C13 | 1.521944 |
| C10 | C12 | 1.518546 |
| C10 | C14 | 1.515464 |
| C10 | H28 | 1.091346 |
| C11 | H30 | 1.090826 |
| C11 | H29 | 1.087574 |
| C12 | H31 | 1.095448 |
| C12 | H32 | 1.090528 |
| C13 | C15 | 1.392818 |
| C13 | C16 | 1.390912 |
| C14 | H35 | 1.091264 |
| C14 | H34 | 1.091090 |
| C14 | H33 | 1.090558 |
| C15 | C17 | 1.384387 |
| C16 | C18 | 1.383923 |
| C16 | H36 | 1.080250 |
| C17 | C19 | 1.386920 |
| C17 | H37 | 1.082095 |
| C18 | C19 | 1.386501 |
| C18 | H38 | 1.081731 |
| C20 | H39 | 1.078345 |
| C21 | H40 | 1.079151 |
| C22 | C23 | 1.388959 |
| C22 | C24 | 1.386373 |
| C23 | C25 | 1.385436 |
| C23 | H41 | 1.082571 |
| C24 | C26 | 1.386143 |
| C24 | H42 | 1.082354 |
| C25 | C27 | 1.386503 |
| C25 | H43 | 1.081477 |
| C26 | C27 | 1.385331 |
| C26 | H44 | 1.081480 |
Solvation input
| CPCM Dielectric | -0.03028423Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -2044.69691260 | Eh |
| Nuclear Repulsion | 2760.61777208 | Eh |
| Electronic Energy | -4805.31468468 | Eh |
| One Electron Energy | -8292.50472812 | Eh |
| Two Electron Energy | 3487.19004344 | Eh |
| Potential Energy | -4083.38859834 | Eh |
| Kinetic Energy | 2038.69168574 | Eh |
| Virial Ratio | 2.00294563 | |
| Dispersion correction | -0.025437384 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.09165 | -19.61003 | 1.48163 |
| y | -4.62262 | 2.89512 | -1.72750 |
| z | 12.13538 | -11.09394 | 1.04144 |
| μ [Debye] | 6.36164 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6969126 | Eh |
| Final Single Point Energy | -2044.72234998 | |
| CPCM Dielectric | -0.03028423 | Eh |
| Nuclear Repulsion | 2760.61777208 | Eh |
| Dispersion correction | -0.025437384 | Eh |
Report data
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