GENERAL INFO
| Title: | difenoconazole_RS_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438345 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732927 |
| Cl2 | C27 | 1.731862 |
| O3 | C9 | 1.395013 |
| O3 | C10 | 1.426700 |
| O4 | C9 | 1.395221 |
| O4 | C12 | 1.416427 |
| O5 | C19 | 1.359525 |
| O5 | C22 | 1.366954 |
| N6 | N7 | 1.334181 |
| N6 | C20 | 1.335980 |
| N6 | C11 | 1.437513 |
| N7 | C21 | 1.307476 |
| N8 | C21 | 1.348748 |
| N8 | C20 | 1.310986 |
| C9 | C11 | 1.531986 |
| C9 | C13 | 1.528470 |
| C10 | H28 | 1.093281 |
| C10 | C12 | 1.527437 |
| C10 | C14 | 1.513222 |
| C11 | H29 | 1.087290 |
| C11 | H30 | 1.090058 |
| C12 | H31 | 1.089843 |
| C12 | H32 | 1.095294 |
| C13 | C15 | 1.393386 |
| C13 | C16 | 1.392752 |
| C14 | H35 | 1.091029 |
| C14 | H33 | 1.091441 |
| C14 | H34 | 1.090195 |
| C15 | C17 | 1.387201 |
| C16 | C18 | 1.382229 |
| C16 | H36 | 1.081233 |
| C17 | H37 | 1.082057 |
| C17 | C19 | 1.387279 |
| C18 | C19 | 1.386510 |
| C18 | H38 | 1.082081 |
| C20 | H39 | 1.078398 |
| C21 | H40 | 1.079113 |
| C22 | C24 | 1.387031 |
| C22 | C23 | 1.388775 |
| C23 | C25 | 1.385890 |
| C23 | H41 | 1.082467 |
| C24 | C26 | 1.385441 |
| C24 | H42 | 1.082389 |
| C25 | C27 | 1.386168 |
| C25 | H43 | 1.081491 |
| C26 | H44 | 1.081470 |
| C26 | C27 | 1.385707 |
Solvation input
| CPCM Dielectric | -0.03022884Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -2044.69868210 | Eh |
| Nuclear Repulsion | 2708.57366794 | Eh |
| Electronic Energy | -4753.27235003 | Eh |
| One Electron Energy | -8187.71286371 | Eh |
| Two Electron Energy | 3434.44051367 | Eh |
| Potential Energy | -4083.39395607 | Eh |
| Kinetic Energy | 2038.69527397 | Eh |
| Virial Ratio | 2.00294473 | |
| Dispersion correction | -0.024715068 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.74293 | -31.18826 | -0.44533 |
| y | 4.86897 | -2.78316 | 2.08581 |
| z | -3.59506 | 2.83902 | -0.75604 |
| μ [Debye] | 5.75173 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6986821 | Eh |
| Final Single Point Energy | -2044.72339717 | |
| CPCM Dielectric | -0.03022884 | Eh |
| Nuclear Repulsion | 2708.57366794 | Eh |
| Dispersion correction | -0.024715068 | Eh |
Report data
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