GENERAL INFO
| Title: | difenoconazole_RS_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209845 |
| 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 | 1.733361 |
| Cl2 | C27 | 1.732595 |
| O3 | C10 | 1.433211 |
| O3 | C9 | 1.402757 |
| O4 | C12 | 1.416871 |
| O4 | C9 | 1.393572 |
| O5 | C22 | 1.370304 |
| O5 | C19 | 1.368823 |
| N6 | C11 | 1.441816 |
| N6 | N7 | 1.336815 |
| N6 | C20 | 1.334414 |
| N7 | C21 | 1.306156 |
| N8 | C21 | 1.346765 |
| N8 | C20 | 1.310466 |
| C9 | C11 | 1.535730 |
| C9 | C13 | 1.526966 |
| C10 | C12 | 1.526726 |
| C10 | C14 | 1.512235 |
| C10 | H28 | 1.092431 |
| C11 | H30 | 1.089704 |
| C11 | H29 | 1.087178 |
| C12 | H32 | 1.095066 |
| C12 | H31 | 1.089183 |
| C13 | C15 | 1.393480 |
| C13 | C16 | 1.391429 |
| C14 | H35 | 1.091411 |
| C14 | H34 | 1.090344 |
| C14 | H33 | 1.090240 |
| C15 | C17 | 1.384403 |
| C16 | C18 | 1.384080 |
| C16 | H36 | 1.080380 |
| C17 | C19 | 1.386523 |
| C17 | H37 | 1.082210 |
| C18 | C19 | 1.382854 |
| C18 | H38 | 1.081680 |
| C20 | H39 | 1.078063 |
| C21 | H40 | 1.078646 |
| C22 | C23 | 1.389411 |
| C22 | C24 | 1.387278 |
| C23 | C25 | 1.386318 |
| C23 | H41 | 1.082859 |
| C24 | C26 | 1.385345 |
| C24 | H42 | 1.081969 |
| C25 | C27 | 1.385776 |
| C25 | H43 | 1.081197 |
| C26 | C27 | 1.385762 |
| C26 | H44 | 1.081139 |
Solvation input
| CPCM Dielectric | -0.03109518Eh |
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 | -2044.68560922 | Eh |
| Nuclear Repulsion | 2802.75487284 | Eh |
| Electronic Energy | -4847.44048206 | Eh |
| One Electron Energy | -8376.65630743 | Eh |
| Two Electron Energy | 3529.21582537 | Eh |
| Potential Energy | -4083.39598526 | Eh |
| Kinetic Energy | 2038.71037604 | Eh |
| Virial Ratio | 2.00293089 | |
| Dispersion correction | -0.026638178 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.79174 | -31.45237 | 2.33937 |
| y | -0.20439 | 1.49547 | 1.29108 |
| z | -10.39356 | 9.64086 | -0.75269 |
| μ [Debye] | 7.05599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68560922 | Eh |
| Final Single Point Energy | -2044.7122474 | |
| CPCM Dielectric | -0.03109518 | Eh |
| Nuclear Repulsion | 2802.75487284 | Eh |
| Dispersion correction | -0.026638178 | Eh |
Report data
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