GENERAL INFO
| Title: | difenoconazole_RR_CONF64_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210079 |
| 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 | 1.733184 |
| Cl2 | C27 | 1.731893 |
| O3 | C10 | 1.425965 |
| O3 | C9 | 1.394796 |
| O4 | C12 | 1.417804 |
| O4 | C9 | 1.396546 |
| O5 | C22 | 1.373209 |
| O5 | C19 | 1.365161 |
| N6 | C11 | 1.438485 |
| N6 | N7 | 1.336004 |
| N6 | C20 | 1.333423 |
| N7 | C21 | 1.306340 |
| N8 | C21 | 1.346835 |
| N8 | C20 | 1.310209 |
| C9 | C13 | 1.528477 |
| C9 | C11 | 1.528279 |
| C10 | C12 | 1.537113 |
| C10 | C14 | 1.513283 |
| C10 | H28 | 1.092215 |
| C11 | H29 | 1.088978 |
| C11 | H30 | 1.088358 |
| C12 | H32 | 1.095705 |
| C12 | H31 | 1.089225 |
| C13 | C15 | 1.393382 |
| C13 | C16 | 1.392506 |
| C14 | H35 | 1.091012 |
| C14 | H33 | 1.090923 |
| C14 | H34 | 1.089949 |
| C15 | C17 | 1.385871 |
| C16 | C18 | 1.383010 |
| C16 | H36 | 1.080941 |
| C17 | C19 | 1.387122 |
| C17 | H37 | 1.081849 |
| C18 | C19 | 1.385249 |
| C18 | H38 | 1.081719 |
| C20 | H39 | 1.078059 |
| C21 | H40 | 1.078715 |
| C22 | C24 | 1.388610 |
| C22 | C23 | 1.385676 |
| C23 | C25 | 1.386634 |
| C23 | H41 | 1.081958 |
| C24 | C26 | 1.385079 |
| C24 | H42 | 1.082342 |
| C25 | C27 | 1.385333 |
| C25 | H43 | 1.081207 |
| C26 | C27 | 1.386548 |
| C26 | H44 | 1.081107 |
Solvation input
| CPCM Dielectric | -0.03409903Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -2044.68806820 | Eh |
| Nuclear Repulsion | 2722.48347620 | Eh |
| Electronic Energy | -4767.17154440 | Eh |
| One Electron Energy | -8215.23846838 | Eh |
| Two Electron Energy | 3448.06692398 | Eh |
| Potential Energy | -4083.40146054 | Eh |
| Kinetic Energy | 2038.71339234 | Eh |
| Virial Ratio | 2.00293061 | |
| Dispersion correction | -0.024823782 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.74834 | -26.57701 | -0.82867 |
| y | -4.34066 | 2.69314 | -1.64752 |
| z | -10.28156 | 9.25041 | -1.03115 |
| μ [Debye] | 5.37053 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6880682 | Eh |
| Final Single Point Energy | -2044.71289198 | |
| CPCM Dielectric | -0.03409903 | Eh |
| Nuclear Repulsion | 2722.4834762 | Eh |
| Dispersion correction | -0.024823782 | Eh |
Report data
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