GENERAL INFO
| Title: | difenoconazole_RR_CONF93_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466317 |
| 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 | 1.734085 |
| Cl2 | C27 | 1.732209 |
| O3 | C9 | 1.399872 |
| O3 | C10 | 1.436334 |
| O4 | C9 | 1.393657 |
| O4 | C12 | 1.419228 |
| O5 | C19 | 1.359658 |
| O5 | C22 | 1.376352 |
| N6 | C11 | 1.448666 |
| N6 | C20 | 1.324241 |
| N6 | N7 | 1.337463 |
| N7 | H45 | 1.016437 |
| N7 | C21 | 1.318489 |
| N8 | C20 | 1.322979 |
| N8 | C21 | 1.323741 |
| C9 | C11 | 1.537216 |
| C9 | C13 | 1.526419 |
| C10 | H28 | 1.093760 |
| C10 | C14 | 1.507927 |
| C10 | C12 | 1.522996 |
| C11 | H30 | 1.089383 |
| C11 | H29 | 1.087516 |
| C12 | H31 | 1.088258 |
| C12 | H32 | 1.096212 |
| C13 | C16 | 1.391213 |
| C13 | C15 | 1.395808 |
| C14 | H35 | 1.090797 |
| C14 | H34 | 1.089727 |
| C14 | H33 | 1.090700 |
| C15 | C17 | 1.382607 |
| C16 | C18 | 1.385180 |
| C16 | H36 | 1.080327 |
| C17 | C19 | 1.388805 |
| C17 | H37 | 1.082069 |
| C18 | C19 | 1.386575 |
| C18 | H38 | 1.081296 |
| C20 | H39 | 1.078689 |
| C21 | H40 | 1.077962 |
| C22 | C23 | 1.387282 |
| C22 | C24 | 1.384187 |
| C23 | H41 | 1.082523 |
| C23 | C25 | 1.385294 |
| C24 | H42 | 1.082088 |
| C24 | C26 | 1.386999 |
| C25 | C27 | 1.386808 |
| C25 | H43 | 1.081280 |
| C26 | C27 | 1.385224 |
| C26 | H44 | 1.081212 |
Solvation input
| CPCM Dielectric | -0.11784984Eh |
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 | -2045.13228317 | Eh |
| Nuclear Repulsion | 2798.70674399 | Eh |
| Electronic Energy | -4843.83902716 | Eh |
| One Electron Energy | -8342.64175551 | Eh |
| Two Electron Energy | 3498.80272835 | Eh |
| Potential Energy | -4084.14031427 | Eh |
| Kinetic Energy | 2039.00803110 | Eh |
| Virial Ratio | 2.00300354 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.69242 | -14.24542 | 6.44699 |
| y | 7.58446 | -9.11543 | -1.53096 |
| z | -16.40366 | 14.40465 | -1.99902 |
| μ [Debye] | 17.59241 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13228317 | Eh |
| Dispersion correction | -0.02647643 | Eh |
| Final Single Point Energy | -2045.1587596 | Eh |
| CPCM Dielectric | -0.11784984 | Eh |
| Nuclear Repulsion | 2798.70674399 | Eh |
Report data
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