GENERAL INFO
| Title: | difenoconazole_RS_CONF119_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438329 |
| 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 | 1.733296 |
| Cl2 | C27 | 1.731411 |
| O3 | C10 | 1.428758 |
| O3 | C9 | 1.399596 |
| O4 | C9 | 1.393575 |
| O4 | C12 | 1.417227 |
| O5 | C22 | 1.368949 |
| O5 | C19 | 1.359714 |
| N6 | C11 | 1.437710 |
| N6 | C20 | 1.336477 |
| N6 | N7 | 1.334964 |
| N7 | C21 | 1.307860 |
| N8 | C20 | 1.309381 |
| N8 | C21 | 1.348301 |
| C9 | C11 | 1.536185 |
| C9 | C13 | 1.527509 |
| C10 | C14 | 1.513774 |
| C10 | H28 | 1.092856 |
| C10 | C12 | 1.525100 |
| C11 | H29 | 1.089796 |
| C11 | H30 | 1.088514 |
| C12 | H31 | 1.089842 |
| C12 | H32 | 1.095537 |
| C13 | C16 | 1.391992 |
| C13 | C15 | 1.394001 |
| C14 | H33 | 1.091997 |
| C14 | H35 | 1.090852 |
| C14 | H34 | 1.090669 |
| C15 | C17 | 1.384788 |
| C16 | H36 | 1.081227 |
| C16 | C18 | 1.383996 |
| C17 | H37 | 1.082142 |
| C17 | C19 | 1.386824 |
| C18 | H38 | 1.081839 |
| C18 | C19 | 1.387191 |
| C20 | H39 | 1.079223 |
| C21 | H40 | 1.079042 |
| C22 | C23 | 1.388656 |
| C22 | C24 | 1.385689 |
| C23 | H41 | 1.082681 |
| C23 | C25 | 1.384952 |
| C24 | C26 | 1.386335 |
| C24 | H42 | 1.082319 |
| C25 | H43 | 1.081427 |
| C25 | C27 | 1.386902 |
| C26 | H44 | 1.081434 |
| C26 | C27 | 1.385445 |
Solvation input
| CPCM Dielectric | -0.02956185Eh |
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 | -2044.69686432 | Eh |
| Nuclear Repulsion | 2748.81987881 | Eh |
| Electronic Energy | -4793.51674314 | Eh |
| One Electron Energy | -8268.42525292 | Eh |
| Two Electron Energy | 3474.90850979 | Eh |
| Potential Energy | -4083.39634039 | Eh |
| Kinetic Energy | 2038.69947607 | Eh |
| Virial Ratio | 2.00294177 | |
| Dispersion correction | -0.025056404 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.89775 | -24.26106 | 0.63670 |
| y | 1.11324 | 0.57245 | 1.68569 |
| z | 10.07716 | -9.62896 | 0.44819 |
| μ [Debye] | 4.71969 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69686432 | Eh |
| Final Single Point Energy | -2044.72192073 | |
| CPCM Dielectric | -0.02956185 | Eh |
| Nuclear Repulsion | 2748.81987881 | Eh |
| Dispersion correction | -0.025056404 | Eh |
Report data
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