GENERAL INFO
| Title: | difenoconazole_RS_CONF127_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209830 |
| 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 | 1.733006 |
| Cl2 | C27 | 1.732363 |
| O3 | C10 | 1.428440 |
| O3 | C9 | 1.398043 |
| O4 | C12 | 1.417917 |
| O4 | C9 | 1.396751 |
| O5 | C22 | 1.371137 |
| O5 | C19 | 1.364569 |
| N6 | C11 | 1.438287 |
| N6 | N7 | 1.335542 |
| N6 | C20 | 1.333433 |
| N7 | C21 | 1.306392 |
| N8 | C21 | 1.346713 |
| N8 | C20 | 1.310760 |
| C9 | C11 | 1.530822 |
| C9 | C13 | 1.527797 |
| C10 | C12 | 1.525663 |
| C10 | C14 | 1.513026 |
| C10 | H28 | 1.092548 |
| C11 | H30 | 1.089667 |
| C11 | H29 | 1.086954 |
| C12 | H32 | 1.094630 |
| C12 | H31 | 1.089328 |
| C13 | C15 | 1.393839 |
| C13 | C16 | 1.392018 |
| C14 | H34 | 1.091306 |
| C14 | H33 | 1.090499 |
| C14 | H35 | 1.089888 |
| C15 | C17 | 1.384807 |
| C16 | C18 | 1.384644 |
| C16 | H36 | 1.080912 |
| C17 | C19 | 1.385894 |
| C17 | H37 | 1.081810 |
| C18 | C19 | 1.386586 |
| C18 | H38 | 1.081699 |
| C20 | H39 | 1.078097 |
| C21 | H40 | 1.078850 |
| C22 | C23 | 1.388606 |
| C22 | C24 | 1.386739 |
| C23 | C25 | 1.385942 |
| C23 | H41 | 1.082196 |
| C24 | C26 | 1.385744 |
| C24 | H42 | 1.082087 |
| C25 | C27 | 1.386133 |
| C25 | H43 | 1.081145 |
| C26 | C27 | 1.385593 |
| C26 | H44 | 1.081225 |
Solvation input
| CPCM Dielectric | -0.03520845Eh |
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 | -2044.68925060 | Eh |
| Nuclear Repulsion | 2696.36956138 | Eh |
| Electronic Energy | -4741.05881199 | Eh |
| One Electron Energy | -8163.23077495 | Eh |
| Two Electron Energy | 3422.17196296 | Eh |
| Potential Energy | -4083.39340657 | Eh |
| Kinetic Energy | 2038.70415597 | Eh |
| Virial Ratio | 2.00293573 | |
| Dispersion correction | -0.024635539 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.67549 | -27.86009 | -1.18460 |
| y | 3.33579 | -1.75946 | 1.57633 |
| z | 9.57454 | -8.60615 | 0.96839 |
| μ [Debye] | 5.58379 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6892506 | Eh |
| Final Single Point Energy | -2044.71388614 | |
| CPCM Dielectric | -0.03520845 | Eh |
| Nuclear Repulsion | 2696.36956138 | Eh |
| Dispersion correction | -0.024635539 | Eh |
Report data
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