GENERAL INFO
| Title: | difenoconazole_RR_CONF99_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465415 |
| 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 | 1.734434 |
| Cl2 | C27 | 1.732118 |
| O3 | C9 | 1.400445 |
| O3 | C10 | 1.431136 |
| O4 | C12 | 1.420975 |
| O4 | C9 | 1.397405 |
| O5 | C22 | 1.374321 |
| O5 | C19 | 1.361634 |
| N6 | N7 | 1.345762 |
| N6 | C11 | 1.448012 |
| N6 | C20 | 1.315154 |
| N7 | C21 | 1.293714 |
| N8 | H45 | 1.014384 |
| N8 | C21 | 1.356085 |
| N8 | C20 | 1.324520 |
| C9 | C11 | 1.544901 |
| C9 | C13 | 1.522978 |
| C10 | H28 | 1.090885 |
| C10 | C14 | 1.514180 |
| C10 | C12 | 1.517598 |
| C11 | H29 | 1.088842 |
| C11 | H30 | 1.087626 |
| C12 | H31 | 1.094258 |
| C12 | H32 | 1.089397 |
| C13 | C15 | 1.394430 |
| C13 | C16 | 1.393834 |
| C14 | H35 | 1.091351 |
| C14 | H34 | 1.090232 |
| C14 | H33 | 1.090044 |
| C15 | C17 | 1.385736 |
| C16 | C18 | 1.382040 |
| C16 | H36 | 1.080131 |
| C17 | H37 | 1.081859 |
| C17 | C19 | 1.386867 |
| C18 | H38 | 1.081879 |
| C18 | C19 | 1.386016 |
| C20 | H39 | 1.078380 |
| C21 | H40 | 1.076731 |
| C22 | C24 | 1.385046 |
| C22 | C23 | 1.388224 |
| C23 | H41 | 1.082429 |
| C23 | C25 | 1.385221 |
| C24 | H42 | 1.082122 |
| C24 | C26 | 1.386579 |
| C25 | H43 | 1.081398 |
| C25 | C27 | 1.386656 |
| C26 | H44 | 1.081286 |
| C26 | C27 | 1.385120 |
Solvation input
| CPCM Dielectric | -0.12060241Eh |
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 | -2045.14221519 | Eh |
| Nuclear Repulsion | 2782.92946254 | Eh |
| Electronic Energy | -4828.07167773 | Eh |
| One Electron Energy | -8312.77210539 | Eh |
| Two Electron Energy | 3484.70042766 | Eh |
| Potential Energy | -4084.14773986 | Eh |
| Kinetic Energy | 2039.00552467 | Eh |
| Virial Ratio | 2.00300965 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.37018 | 20.08028 | -6.28991 |
| y | -9.34327 | 13.20713 | 3.86386 |
| z | 12.24529 | -9.56317 | 2.68213 |
| μ [Debye] | 19.96341 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14221519 | Eh |
| Dispersion correction | -0.02591598 | Eh |
| Final Single Point Energy | -2045.16813117 | Eh |
| CPCM Dielectric | -0.12060241 | Eh |
| Nuclear Repulsion | 2782.92946254 | Eh |
Report data
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