GENERAL INFO
| Title: | difenoconazole_RR_CONF62_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210081 |
| 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 | 1.733078 |
| Cl2 | C27 | 1.731957 |
| O3 | C10 | 1.426193 |
| O3 | C9 | 1.394738 |
| O4 | C12 | 1.417407 |
| O4 | C9 | 1.396464 |
| O5 | C22 | 1.373100 |
| O5 | C19 | 1.364752 |
| N6 | C11 | 1.438662 |
| N6 | N7 | 1.335488 |
| N6 | C20 | 1.332990 |
| N7 | C21 | 1.305978 |
| N8 | C21 | 1.346201 |
| N8 | C20 | 1.310165 |
| C9 | C13 | 1.528872 |
| C9 | C11 | 1.527880 |
| C10 | C12 | 1.535704 |
| C10 | C14 | 1.511998 |
| C10 | H28 | 1.092323 |
| C11 | H29 | 1.088952 |
| C11 | H30 | 1.088191 |
| C12 | H32 | 1.095702 |
| C12 | H31 | 1.088899 |
| C13 | C15 | 1.393115 |
| C13 | C16 | 1.392911 |
| C14 | H34 | 1.091074 |
| C14 | H35 | 1.090668 |
| C14 | H33 | 1.089636 |
| C15 | C17 | 1.386707 |
| C16 | C18 | 1.382590 |
| C16 | H36 | 1.080940 |
| C17 | C19 | 1.386947 |
| C17 | H37 | 1.081804 |
| C18 | C19 | 1.385630 |
| C18 | H38 | 1.081728 |
| C20 | H39 | 1.077803 |
| C21 | H40 | 1.078665 |
| C22 | C23 | 1.388456 |
| C22 | C24 | 1.385434 |
| C23 | C25 | 1.385249 |
| C23 | H41 | 1.082219 |
| C24 | C26 | 1.386552 |
| C24 | H42 | 1.081815 |
| C25 | C27 | 1.386367 |
| C25 | H43 | 1.081087 |
| C26 | C27 | 1.385225 |
| C26 | H44 | 1.081008 |
Solvation input
| CPCM Dielectric | -0.03393695Eh |
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 | -2044.68814531 | Eh |
| Nuclear Repulsion | 2719.66154656 | Eh |
| Electronic Energy | -4764.34969186 | Eh |
| One Electron Energy | -8209.60423734 | Eh |
| Two Electron Energy | 3445.25454548 | Eh |
| Potential Energy | -4083.41137367 | Eh |
| Kinetic Energy | 2038.72322837 | Eh |
| Virial Ratio | 2.00292581 | |
| Dispersion correction | -0.024758119 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.00502 | -26.81721 | -0.81219 |
| y | -4.49565 | 2.81388 | -1.68177 |
| z | -9.57728 | 8.66532 | -0.91196 |
| μ [Debye] | 5.28283 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68814531 | Eh |
| Final Single Point Energy | -2044.71290342 | |
| CPCM Dielectric | -0.03393695 | Eh |
| Nuclear Repulsion | 2719.66154656 | Eh |
| Dispersion correction | -0.024758119 | Eh |
Report data
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