GENERAL INFO
| Title: | difenoconazole_RR_CONF87_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438434 |
| 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 | 1.733338 |
| Cl2 | C27 | 1.731808 |
| O3 | C9 | 1.393563 |
| O3 | C10 | 1.423414 |
| O4 | C9 | 1.405348 |
| O4 | C12 | 1.420629 |
| O5 | C22 | 1.371360 |
| O5 | C19 | 1.363779 |
| N6 | N7 | 1.335532 |
| N6 | C11 | 1.438506 |
| N6 | C20 | 1.334025 |
| N7 | C21 | 1.306693 |
| N8 | C20 | 1.310281 |
| N8 | C21 | 1.346731 |
| C9 | C11 | 1.534443 |
| C9 | C13 | 1.526809 |
| C10 | C14 | 1.516243 |
| C10 | H28 | 1.090847 |
| C10 | C12 | 1.521769 |
| C11 | H30 | 1.089431 |
| C11 | H29 | 1.087240 |
| C12 | H31 | 1.094018 |
| C12 | H32 | 1.090837 |
| C13 | C15 | 1.393027 |
| C13 | C16 | 1.392752 |
| C14 | H34 | 1.090789 |
| C14 | H35 | 1.090047 |
| C14 | H33 | 1.090494 |
| C15 | C17 | 1.387166 |
| C16 | C18 | 1.382272 |
| C16 | H36 | 1.080114 |
| C17 | H37 | 1.081794 |
| C17 | C19 | 1.386547 |
| C18 | C19 | 1.386196 |
| C18 | H38 | 1.081794 |
| C20 | H39 | 1.078010 |
| C21 | H40 | 1.078678 |
| C22 | C23 | 1.386788 |
| C22 | C24 | 1.388605 |
| C23 | H41 | 1.082040 |
| C23 | C25 | 1.385653 |
| C24 | C26 | 1.385937 |
| C24 | H42 | 1.082279 |
| C25 | H43 | 1.081259 |
| C25 | C27 | 1.385630 |
| C26 | H44 | 1.081179 |
| C26 | C27 | 1.386194 |
Solvation input
| CPCM Dielectric | -0.03452916Eh |
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 | -2044.68743425 | Eh |
| Nuclear Repulsion | 2719.69096171 | Eh |
| Electronic Energy | -4764.37839596 | Eh |
| One Electron Energy | -8209.95438519 | Eh |
| Two Electron Energy | 3445.57598923 | Eh |
| Potential Energy | -4083.39329522 | Eh |
| Kinetic Energy | 2038.70586096 | Eh |
| Virial Ratio | 2.00293401 | |
| Dispersion correction | -0.025005362 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.82396 | -26.29666 | -0.47270 |
| y | -4.06993 | 2.78095 | -1.28898 |
| z | -8.61709 | 7.01253 | -1.60457 |
| μ [Debye] | 5.36768 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68743425 | Eh |
| Final Single Point Energy | -2044.71243962 | |
| CPCM Dielectric | -0.03452916 | Eh |
| Nuclear Repulsion | 2719.69096171 | Eh |
| Dispersion correction | -0.025005362 | Eh |
Report data
This HTML file
