GENERAL INFO
| Title: | difenoconazole_RS_CONF104_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438237 |
| 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 | 1.733371 |
| Cl2 | C27 | 1.732039 |
| O3 | C9 | 1.398297 |
| O3 | C10 | 1.428870 |
| O4 | C9 | 1.396872 |
| O4 | C12 | 1.417901 |
| O5 | C19 | 1.363668 |
| O5 | C22 | 1.371451 |
| N6 | N7 | 1.335476 |
| N6 | C20 | 1.333612 |
| N6 | C11 | 1.438508 |
| N7 | C21 | 1.306530 |
| N8 | C21 | 1.346850 |
| N8 | C20 | 1.310929 |
| C9 | C11 | 1.530581 |
| C9 | C13 | 1.528241 |
| C10 | H28 | 1.092703 |
| C10 | C12 | 1.525597 |
| C10 | C14 | 1.513252 |
| C11 | H29 | 1.087153 |
| C11 | H30 | 1.090027 |
| C12 | H31 | 1.089338 |
| C12 | H32 | 1.094905 |
| C13 | C15 | 1.393201 |
| C13 | C16 | 1.392532 |
| C14 | H35 | 1.090730 |
| C14 | H33 | 1.091168 |
| C14 | H34 | 1.090031 |
| C15 | C17 | 1.386826 |
| C16 | C18 | 1.382458 |
| C16 | H36 | 1.080793 |
| C17 | H37 | 1.081783 |
| C17 | C19 | 1.387013 |
| C18 | C19 | 1.385950 |
| C18 | H38 | 1.081619 |
| C20 | H39 | 1.077998 |
| C21 | H40 | 1.078627 |
| C22 | C24 | 1.386370 |
| C22 | C23 | 1.388606 |
| C23 | C25 | 1.385972 |
| C23 | H41 | 1.082097 |
| C24 | C26 | 1.385733 |
| C24 | H42 | 1.081798 |
| C25 | C27 | 1.386084 |
| C25 | H43 | 1.081152 |
| C26 | H44 | 1.081006 |
| C26 | C27 | 1.385389 |
Solvation input
| CPCM Dielectric | -0.03504295Eh |
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 | -2044.68917628 | Eh |
| Nuclear Repulsion | 2710.29406634 | Eh |
| Electronic Energy | -4754.98324262 | Eh |
| One Electron Energy | -8191.20899561 | Eh |
| Two Electron Energy | 3436.22575299 | Eh |
| Potential Energy | -4083.39190228 | Eh |
| Kinetic Energy | 2038.70272600 | Eh |
| Virial Ratio | 2.00293640 | |
| Dispersion correction | -0.024763927 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.78543 | -31.23053 | -0.44509 |
| y | 4.91061 | -2.72427 | 2.18634 |
| z | -3.61376 | 2.83831 | -0.77546 |
| μ [Debye] | 6.00397 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68917628 | Eh |
| Final Single Point Energy | -2044.7139402 | |
| CPCM Dielectric | -0.03504295 | Eh |
| Nuclear Repulsion | 2710.29406634 | Eh |
| Dispersion correction | -0.024763927 | Eh |
Report data
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