GENERAL INFO
| Title: | difenoconazole_RR_CONF75_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438438 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734477 |
| Cl2 | C27 | 1.731965 |
| O3 | C10 | 1.430447 |
| O3 | C9 | 1.400628 |
| O4 | C9 | 1.396721 |
| O4 | C12 | 1.414743 |
| O5 | C19 | 1.363707 |
| O5 | C22 | 1.373057 |
| N6 | C11 | 1.439242 |
| N6 | C20 | 1.333390 |
| N6 | N7 | 1.335977 |
| N7 | C21 | 1.306325 |
| N8 | C20 | 1.310241 |
| N8 | C21 | 1.346306 |
| C9 | C11 | 1.531190 |
| C9 | C13 | 1.527614 |
| C10 | H28 | 1.094971 |
| C10 | C12 | 1.521366 |
| C10 | C14 | 1.508656 |
| C11 | H30 | 1.088291 |
| C11 | H29 | 1.088042 |
| C12 | H31 | 1.088527 |
| C12 | H32 | 1.097168 |
| C13 | C15 | 1.393861 |
| C13 | C16 | 1.392613 |
| C14 | H34 | 1.090727 |
| C14 | H35 | 1.090867 |
| C14 | H33 | 1.089738 |
| C15 | C17 | 1.386585 |
| C16 | H36 | 1.080217 |
| C16 | C18 | 1.382690 |
| C17 | H37 | 1.081704 |
| C17 | C19 | 1.387042 |
| C18 | H38 | 1.081716 |
| C18 | C19 | 1.385933 |
| C20 | H39 | 1.077767 |
| C21 | H40 | 1.078693 |
| C22 | C23 | 1.385783 |
| C22 | C24 | 1.388555 |
| C23 | C25 | 1.386378 |
| C23 | H41 | 1.081920 |
| C24 | H42 | 1.082287 |
| C24 | C26 | 1.385379 |
| C25 | H43 | 1.081148 |
| C25 | C27 | 1.385286 |
| C26 | H44 | 1.081078 |
| C26 | C27 | 1.386473 |
Solvation input
| CPCM Dielectric | -0.03258973Eh |
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 | -2044.68859435 | Eh |
| Nuclear Repulsion | 2707.40352789 | Eh |
| Electronic Energy | -4752.09212224 | Eh |
| One Electron Energy | -8185.11155159 | Eh |
| Two Electron Energy | 3433.01942934 | Eh |
| Potential Energy | -4083.40253765 | Eh |
| Kinetic Energy | 2038.71394330 | Eh |
| Virial Ratio | 2.00293060 | |
| Dispersion correction | -0.024362884 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.52011 | -29.45645 | -0.93634 |
| y | -10.57403 | 9.18282 | -1.39121 |
| z | -0.10798 | -0.65487 | -0.76286 |
| μ [Debye] | 4.68280 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68859435 | Eh |
| Final Single Point Energy | -2044.71295724 | |
| CPCM Dielectric | -0.03258973 | Eh |
| Nuclear Repulsion | 2707.40352789 | Eh |
| Dispersion correction | -0.024362884 | Eh |
Report data
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