GENERAL INFO
| Title: | difenoconazole_RR_CONF116_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465341 |
| 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 | 1.733647 |
| Cl2 | C27 | 1.732135 |
| O3 | C10 | 1.434747 |
| O3 | C9 | 1.399069 |
| O4 | C12 | 1.416605 |
| O4 | C9 | 1.391810 |
| O5 | C22 | 1.370714 |
| O5 | C19 | 1.357068 |
| N6 | N7 | 1.343444 |
| N6 | C20 | 1.313469 |
| N6 | C11 | 1.448430 |
| N7 | C21 | 1.293016 |
| N8 | C21 | 1.356066 |
| N8 | H45 | 1.014306 |
| N8 | C20 | 1.324893 |
| C9 | C13 | 1.526306 |
| C9 | C11 | 1.537423 |
| C10 | C12 | 1.521701 |
| C10 | H28 | 1.094895 |
| C10 | C14 | 1.507912 |
| C11 | H29 | 1.087173 |
| C11 | H30 | 1.089460 |
| C12 | H32 | 1.096838 |
| C12 | H31 | 1.088932 |
| C13 | C15 | 1.395444 |
| C13 | C16 | 1.390829 |
| C14 | H33 | 1.091009 |
| C14 | H35 | 1.090180 |
| C14 | H34 | 1.090940 |
| C15 | C17 | 1.383052 |
| C16 | C18 | 1.385158 |
| C16 | H36 | 1.080647 |
| C17 | H37 | 1.082371 |
| C17 | C19 | 1.388159 |
| C18 | C19 | 1.387126 |
| C18 | H38 | 1.081785 |
| C20 | H39 | 1.077727 |
| C21 | H40 | 1.076975 |
| C22 | C23 | 1.388109 |
| C22 | C24 | 1.384859 |
| C23 | H41 | 1.082929 |
| C23 | C25 | 1.385208 |
| C24 | H42 | 1.082464 |
| C24 | C26 | 1.386697 |
| C25 | C27 | 1.386988 |
| C25 | H43 | 1.081641 |
| C26 | H44 | 1.081521 |
| C26 | C27 | 1.385140 |
Solvation input
| CPCM Dielectric | -0.10768079Eh |
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 | -2045.14936567 | Eh |
| Nuclear Repulsion | 2782.27319044 | Eh |
| Electronic Energy | -4827.42255611 | Eh |
| One Electron Energy | -8312.13781711 | Eh |
| Two Electron Energy | 3484.71526100 | Eh |
| Potential Energy | -4084.18837895 | Eh |
| Kinetic Energy | 2039.03901328 | Eh |
| Virial Ratio | 2.00299668 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.99823 | 15.21470 | -5.78353 |
| y | -17.28233 | 17.59778 | 0.31546 |
| z | -8.51230 | 3.16036 | -5.35194 |
| μ [Debye] | 20.04510 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14936567 | Eh |
| Dispersion correction | -0.02545992 | Eh |
| Final Single Point Energy | -2045.1748256 | Eh |
| CPCM Dielectric | -0.10768079 | Eh |
| Nuclear Repulsion | 2782.27319044 | Eh |
Report data
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