GENERAL INFO
| Title: | difenoconazole_RR_CONF69_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466434 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733631 |
| Cl2 | C27 | 1.732338 |
| O3 | C10 | 1.434430 |
| O3 | C9 | 1.400322 |
| O4 | C12 | 1.416797 |
| O4 | C9 | 1.394265 |
| O5 | C19 | 1.360779 |
| O5 | C22 | 1.374018 |
| N6 | C11 | 1.447857 |
| N6 | C20 | 1.314115 |
| N6 | N7 | 1.345182 |
| N7 | C21 | 1.293655 |
| N8 | C20 | 1.325664 |
| N8 | H45 | 1.014426 |
| N8 | C21 | 1.355427 |
| C9 | C11 | 1.530164 |
| C9 | C13 | 1.525270 |
| C10 | C12 | 1.526184 |
| C10 | H28 | 1.093770 |
| C10 | C14 | 1.509139 |
| C11 | H30 | 1.086633 |
| C11 | H29 | 1.088888 |
| C12 | H32 | 1.096139 |
| C12 | H31 | 1.088535 |
| C13 | C15 | 1.395106 |
| C13 | C16 | 1.390788 |
| C14 | H33 | 1.089810 |
| C14 | H34 | 1.090928 |
| C14 | H35 | 1.090798 |
| C15 | C17 | 1.383091 |
| C16 | C18 | 1.385221 |
| C16 | H36 | 1.080469 |
| C17 | C19 | 1.388271 |
| C17 | H37 | 1.081962 |
| C18 | H38 | 1.081395 |
| C18 | C19 | 1.386961 |
| C20 | H39 | 1.077353 |
| C21 | H40 | 1.076720 |
| C22 | C23 | 1.387943 |
| C22 | C24 | 1.385452 |
| C23 | C25 | 1.385577 |
| C23 | H41 | 1.082535 |
| C24 | C26 | 1.386528 |
| C24 | H42 | 1.082148 |
| C25 | H43 | 1.081278 |
| C25 | C27 | 1.386837 |
| C26 | H44 | 1.081360 |
| C26 | C27 | 1.385279 |
Solvation input
| CPCM Dielectric | -0.12117381Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| 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 | -2045.14494019 | Eh |
| Nuclear Repulsion | 2718.63688657 | Eh |
| Electronic Energy | -4763.78182675 | Eh |
| One Electron Energy | -8185.64521465 | Eh |
| Two Electron Energy | 3421.86338789 | Eh |
| Potential Energy | -4084.16129455 | Eh |
| Kinetic Energy | 2039.01635437 | Eh |
| Virial Ratio | 2.00300566 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.56406 | 15.34253 | -10.22153 |
| y | -13.51996 | 13.59516 | 0.07521 |
| z | -7.32148 | 4.14372 | -3.17776 |
| μ [Debye] | 27.20834 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14494019 | Eh |
| Dispersion correction | -0.02470197 | Eh |
| Final Single Point Energy | -2045.16964216 | Eh |
| CPCM Dielectric | -0.12117381 | Eh |
| Nuclear Repulsion | 2718.63688657 | Eh |
Report data
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