GENERAL INFO
| Title: | difenoconazole_RR_CONF91_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465360 |
| 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 | 1.734320 |
| Cl2 | C27 | 1.731719 |
| O3 | C10 | 1.435017 |
| O3 | C9 | 1.399685 |
| O4 | C12 | 1.415572 |
| O4 | C9 | 1.390803 |
| O5 | C19 | 1.356680 |
| O5 | C22 | 1.369789 |
| N6 | C11 | 1.447619 |
| N6 | C20 | 1.313436 |
| N6 | N7 | 1.342194 |
| N7 | C21 | 1.292339 |
| N8 | H45 | 1.013996 |
| N8 | C20 | 1.325338 |
| N8 | C21 | 1.355542 |
| C9 | C11 | 1.531264 |
| C9 | C13 | 1.525910 |
| C10 | C14 | 1.508895 |
| C10 | H28 | 1.094378 |
| C10 | C12 | 1.525498 |
| C11 | H30 | 1.086810 |
| C11 | H29 | 1.088679 |
| C12 | H32 | 1.096648 |
| C12 | H31 | 1.088981 |
| C13 | C15 | 1.395495 |
| C13 | C16 | 1.391410 |
| C14 | H35 | 1.091450 |
| C14 | H34 | 1.090214 |
| C14 | H33 | 1.090726 |
| C15 | C17 | 1.383487 |
| C16 | C18 | 1.384943 |
| C16 | H36 | 1.080864 |
| C17 | C19 | 1.387773 |
| C17 | H37 | 1.082210 |
| C18 | H38 | 1.081943 |
| C18 | C19 | 1.387331 |
| C20 | H39 | 1.077298 |
| C21 | H40 | 1.076737 |
| C22 | C24 | 1.388001 |
| C22 | C23 | 1.385099 |
| C23 | C25 | 1.386484 |
| C23 | H41 | 1.082454 |
| C24 | C26 | 1.385337 |
| C24 | H42 | 1.082818 |
| C25 | H43 | 1.081509 |
| C25 | C27 | 1.385223 |
| C26 | H44 | 1.081632 |
| C26 | C27 | 1.386872 |
Solvation input
| CPCM Dielectric | -0.10708570Eh |
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 | -2045.15099122 | Eh |
| Nuclear Repulsion | 2720.52166794 | Eh |
| Electronic Energy | -4765.67265916 | Eh |
| One Electron Energy | -8189.32643680 | Eh |
| Two Electron Energy | 3423.65377763 | Eh |
| Potential Energy | -4084.20101129 | Eh |
| Kinetic Energy | 2039.05002007 | Eh |
| Virial Ratio | 2.00299207 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.16556 | 15.49022 | -9.67533 |
| y | -16.21779 | 15.00731 | -1.21048 |
| z | -4.34936 | 0.48305 | -3.86631 |
| μ [Debye] | 26.66172 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.15099122 | Eh |
| Dispersion correction | -0.02478038 | Eh |
| Final Single Point Energy | -2045.1757716 | Eh |
| CPCM Dielectric | -0.1070857 | Eh |
| Nuclear Repulsion | 2720.52166794 | Eh |
Report data
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