GENERAL INFO
| Title: | difenoconazole_RR_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465228 |
| 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 | 1.735996 |
| Cl2 | C27 | 1.731080 |
| O3 | C9 | 1.390737 |
| O3 | C10 | 1.434012 |
| O4 | C12 | 1.418803 |
| O4 | C9 | 1.393099 |
| O5 | C22 | 1.371853 |
| O5 | C19 | 1.355272 |
| N6 | C11 | 1.447059 |
| N6 | C20 | 1.325779 |
| N6 | N7 | 1.336199 |
| N7 | H45 | 1.016260 |
| N7 | C21 | 1.319496 |
| N8 | C21 | 1.322485 |
| N8 | C20 | 1.321782 |
| C9 | C13 | 1.529485 |
| C9 | C11 | 1.535919 |
| C10 | C12 | 1.532629 |
| C10 | H28 | 1.092978 |
| C10 | C14 | 1.510817 |
| C11 | H29 | 1.088578 |
| C11 | H30 | 1.090828 |
| C12 | H32 | 1.095958 |
| C12 | H31 | 1.089144 |
| C13 | C16 | 1.396320 |
| C13 | C15 | 1.392441 |
| C14 | H33 | 1.089928 |
| C14 | H34 | 1.091358 |
| C14 | H35 | 1.090919 |
| C15 | C17 | 1.388658 |
| C16 | H36 | 1.081416 |
| C16 | C18 | 1.379315 |
| C17 | C19 | 1.386746 |
| C17 | H37 | 1.081935 |
| C18 | H38 | 1.082447 |
| C18 | C19 | 1.388678 |
| C20 | H39 | 1.079031 |
| C21 | H40 | 1.078448 |
| C22 | C24 | 1.385153 |
| C22 | C23 | 1.388603 |
| C23 | C25 | 1.385341 |
| C23 | H41 | 1.083099 |
| C24 | H42 | 1.082723 |
| C24 | C26 | 1.386731 |
| C25 | C27 | 1.387359 |
| C25 | H43 | 1.081918 |
| C26 | C27 | 1.385665 |
| C26 | H44 | 1.081741 |
Solvation input
| CPCM Dielectric | -0.10212451Eh |
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 | -2045.13455003 | Eh |
| Nuclear Repulsion | 2816.16420439 | Eh |
| Electronic Energy | -4861.29875442 | Eh |
| One Electron Energy | -8378.08076246 | Eh |
| Two Electron Energy | 3516.78200804 | Eh |
| Potential Energy | -4084.14756489 | Eh |
| Kinetic Energy | 2039.01301487 | Eh |
| Virial Ratio | 2.00300221 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.47265 | -15.07187 | 7.40078 |
| y | 17.23768 | -16.36362 | 0.87406 |
| z | -7.80288 | 8.21170 | 0.40883 |
| μ [Debye] | 18.97051 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13455003 | Eh |
| Dispersion correction | -0.02670157 | Eh |
| Final Single Point Energy | -2045.16125159 | Eh |
| CPCM Dielectric | -0.10212451 | Eh |
| Nuclear Repulsion | 2816.16420439 | Eh |
Report data
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