GENERAL INFO
| Title: | difenoconazole_RS_CONF87_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209801 |
| 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 | 1.732582 |
| Cl2 | C27 | 1.732711 |
| O3 | C10 | 1.433591 |
| O3 | C9 | 1.403117 |
| O4 | C12 | 1.416378 |
| O4 | C9 | 1.390752 |
| O5 | C22 | 1.370807 |
| O5 | C19 | 1.364120 |
| N6 | C11 | 1.439096 |
| N6 | N7 | 1.336092 |
| N6 | C20 | 1.332670 |
| N7 | C21 | 1.306458 |
| N8 | C21 | 1.345396 |
| N8 | C20 | 1.309621 |
| C9 | C13 | 1.529760 |
| C9 | C11 | 1.529346 |
| C10 | C12 | 1.533280 |
| C10 | C14 | 1.511121 |
| C10 | H28 | 1.092898 |
| C11 | H29 | 1.090024 |
| C11 | H30 | 1.088272 |
| C12 | H32 | 1.094848 |
| C12 | H31 | 1.089626 |
| C13 | C16 | 1.393379 |
| C13 | C15 | 1.392904 |
| C14 | H33 | 1.091278 |
| C14 | H34 | 1.090358 |
| C14 | H35 | 1.090183 |
| C15 | C17 | 1.386425 |
| C16 | C18 | 1.383353 |
| C16 | H36 | 1.081297 |
| C17 | C19 | 1.384547 |
| C17 | H37 | 1.081969 |
| C18 | C19 | 1.387514 |
| C18 | H38 | 1.081332 |
| C20 | H39 | 1.078003 |
| C21 | H40 | 1.078638 |
| C22 | C23 | 1.388470 |
| C22 | C24 | 1.386135 |
| C23 | C25 | 1.385981 |
| C23 | H41 | 1.082085 |
| C24 | C26 | 1.385949 |
| C24 | H42 | 1.081823 |
| C25 | C27 | 1.386174 |
| C25 | H43 | 1.081113 |
| C26 | C27 | 1.385116 |
| C26 | H44 | 1.080941 |
Solvation input
| CPCM Dielectric | -0.03524052Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.68603864 | Eh |
| Nuclear Repulsion | 2755.03467246 | Eh |
| Electronic Energy | -4799.72071110 | Eh |
| One Electron Energy | -8281.33758325 | Eh |
| Two Electron Energy | 3481.61687215 | Eh |
| Potential Energy | -4083.40528202 | Eh |
| Kinetic Energy | 2038.71924339 | Eh |
| Virial Ratio | 2.00292674 | |
| Dispersion correction | -0.025270465 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.69303 | -24.72755 | 0.96548 |
| y | 5.61285 | -3.51258 | 2.10027 |
| z | -7.87913 | 6.63030 | -1.24883 |
| μ [Debye] | 6.67814 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68603864 | Eh |
| Final Single Point Energy | -2044.7113091 | |
| CPCM Dielectric | -0.03524052 | Eh |
| Nuclear Repulsion | 2755.03467246 | Eh |
| Dispersion correction | -0.025270465 | Eh |
Report data
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