GENERAL INFO
| Title: | difenoconazole_RR_CONF106_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465334 |
| 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 | 1.733726 |
| Cl2 | C27 | 1.732068 |
| O3 | C9 | 1.398716 |
| O3 | C10 | 1.431627 |
| O4 | C9 | 1.394900 |
| O4 | C12 | 1.420034 |
| O5 | C22 | 1.369560 |
| O5 | C19 | 1.357316 |
| N6 | C11 | 1.448423 |
| N6 | N7 | 1.343597 |
| N6 | C20 | 1.313671 |
| N7 | C21 | 1.293426 |
| N8 | C21 | 1.355834 |
| N8 | H45 | 1.014526 |
| N8 | C20 | 1.325666 |
| C9 | C11 | 1.544170 |
| C9 | C13 | 1.521048 |
| C10 | H28 | 1.091472 |
| C10 | C14 | 1.513855 |
| C10 | C12 | 1.520382 |
| C11 | H30 | 1.090573 |
| C11 | H29 | 1.087106 |
| C12 | H31 | 1.095211 |
| C12 | H32 | 1.090051 |
| C13 | C15 | 1.394924 |
| C13 | C16 | 1.390991 |
| C14 | H35 | 1.090691 |
| C14 | H33 | 1.091313 |
| C14 | H34 | 1.091626 |
| C15 | C17 | 1.383258 |
| C16 | C18 | 1.384923 |
| C16 | H36 | 1.080499 |
| C17 | H37 | 1.082246 |
| C17 | C19 | 1.387795 |
| C18 | H38 | 1.081798 |
| C18 | C19 | 1.387075 |
| C20 | H39 | 1.077682 |
| C21 | H40 | 1.077038 |
| C22 | C24 | 1.388428 |
| C22 | C23 | 1.385335 |
| C23 | H41 | 1.082476 |
| C23 | C25 | 1.386443 |
| C24 | H42 | 1.082773 |
| C24 | C26 | 1.385248 |
| C25 | H43 | 1.081549 |
| C25 | C27 | 1.385255 |
| C26 | C27 | 1.386609 |
| C26 | H44 | 1.081654 |
Solvation input
| CPCM Dielectric | -0.11004647Eh |
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 | -2045.14857692 | Eh |
| Nuclear Repulsion | 2777.54464312 | Eh |
| Electronic Energy | -4822.69322005 | Eh |
| One Electron Energy | -8302.87728418 | Eh |
| Two Electron Energy | 3480.18406413 | Eh |
| Potential Energy | -4084.17436707 | Eh |
| Kinetic Energy | 2039.02579014 | Eh |
| Virial Ratio | 2.00300280 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.26550 | 16.82610 | -6.43940 |
| y | -15.60600 | 16.47525 | 0.86926 |
| z | -9.24942 | 3.69046 | -5.55896 |
| μ [Debye] | 21.73549 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14857692 | Eh |
| Dispersion correction | -0.02539016 | Eh |
| Final Single Point Energy | -2045.17396708 | Eh |
| CPCM Dielectric | -0.11004647 | Eh |
| Nuclear Repulsion | 2777.54464312 | Eh |
Report data
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