GENERAL INFO
| Title: | difenoconazole_RS_CONF131_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209922 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732598 |
| Cl2 | C27 | 1.732391 |
| O3 | C10 | 1.426506 |
| O3 | C9 | 1.393521 |
| O4 | C12 | 1.416983 |
| O4 | C9 | 1.395135 |
| O5 | C22 | 1.366200 |
| O5 | C19 | 1.359908 |
| N6 | C11 | 1.438553 |
| N6 | C20 | 1.336008 |
| N6 | N7 | 1.334252 |
| N7 | C21 | 1.307436 |
| N8 | C21 | 1.348544 |
| N8 | C20 | 1.311516 |
| C9 | C11 | 1.530652 |
| C9 | C13 | 1.528456 |
| C10 | C12 | 1.527278 |
| C10 | C14 | 1.512946 |
| C10 | H28 | 1.093586 |
| C11 | H30 | 1.090753 |
| C11 | H29 | 1.088497 |
| C12 | H32 | 1.095512 |
| C12 | H31 | 1.090034 |
| C13 | C15 | 1.393874 |
| C13 | C16 | 1.392455 |
| C14 | H34 | 1.091403 |
| C14 | H33 | 1.091220 |
| C14 | H35 | 1.090482 |
| C15 | C17 | 1.385188 |
| C16 | C18 | 1.384448 |
| C16 | H36 | 1.081584 |
| C17 | C19 | 1.386343 |
| C17 | H37 | 1.082127 |
| C18 | C19 | 1.387566 |
| C18 | H38 | 1.081887 |
| C20 | H39 | 1.078741 |
| C21 | H40 | 1.079282 |
| C22 | C24 | 1.388826 |
| C22 | C23 | 1.386768 |
| C23 | C25 | 1.385570 |
| C23 | H41 | 1.082176 |
| C24 | C26 | 1.386012 |
| C24 | H42 | 1.082359 |
| C25 | C27 | 1.385457 |
| C25 | H43 | 1.081327 |
| C26 | C27 | 1.385950 |
| C26 | H44 | 1.081465 |
Solvation input
| CPCM Dielectric | -0.03034069Eh |
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 | -2044.69849528 | Eh |
| Nuclear Repulsion | 2695.64330567 | Eh |
| Electronic Energy | -4740.34180096 | Eh |
| One Electron Energy | -8161.71104464 | Eh |
| Two Electron Energy | 3421.36924369 | Eh |
| Potential Energy | -4083.39238503 | Eh |
| Kinetic Energy | 2038.69388975 | Eh |
| Virial Ratio | 2.00294532 | |
| Dispersion correction | -0.024663585 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.52280 | -25.08506 | -1.56226 |
| y | -2.25151 | 2.89649 | 0.64499 |
| z | 11.08247 | -10.01581 | 1.06667 |
| μ [Debye] | 5.08007 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69849528 | Eh |
| Final Single Point Energy | -2044.72315887 | |
| CPCM Dielectric | -0.03034069 | Eh |
| Nuclear Repulsion | 2695.64330567 | Eh |
| Dispersion correction | -0.024663585 | Eh |
Report data
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