GENERAL INFO
| Title: | difenoconazole_RS_CONF128_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209924 |
| 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 | 1.734006 |
| Cl2 | C27 | 1.732053 |
| O3 | C10 | 1.430007 |
| O3 | C9 | 1.398781 |
| O4 | C12 | 1.414396 |
| O4 | C9 | 1.389896 |
| O5 | C22 | 1.367038 |
| O5 | C19 | 1.359138 |
| N6 | C11 | 1.437655 |
| N6 | C20 | 1.335539 |
| N6 | N7 | 1.334377 |
| N7 | C21 | 1.307292 |
| N8 | C21 | 1.348456 |
| N8 | C20 | 1.310861 |
| C9 | C11 | 1.529792 |
| C9 | C13 | 1.529132 |
| C10 | C12 | 1.532227 |
| C10 | C14 | 1.511833 |
| C10 | H28 | 1.093834 |
| C11 | H29 | 1.089916 |
| C11 | H30 | 1.087515 |
| C12 | H32 | 1.095578 |
| C12 | H31 | 1.090080 |
| C13 | C15 | 1.393913 |
| C13 | C16 | 1.392598 |
| C14 | H33 | 1.091366 |
| C14 | H35 | 1.090964 |
| C14 | H34 | 1.090818 |
| C15 | C17 | 1.386972 |
| C16 | C18 | 1.382311 |
| C16 | H36 | 1.080840 |
| C17 | C19 | 1.387608 |
| C17 | H37 | 1.081936 |
| C18 | C19 | 1.386445 |
| C18 | H38 | 1.082077 |
| C20 | H39 | 1.078322 |
| C21 | H40 | 1.079176 |
| C22 | C23 | 1.388837 |
| C22 | C24 | 1.386908 |
| C23 | C25 | 1.385905 |
| C23 | H41 | 1.082490 |
| C24 | C26 | 1.385536 |
| C24 | H42 | 1.082316 |
| C25 | C27 | 1.386172 |
| C25 | H43 | 1.081474 |
| C26 | C27 | 1.385654 |
| C26 | H44 | 1.081452 |
Solvation input
| CPCM Dielectric | -0.03083231Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.69927242 | Eh |
| Nuclear Repulsion | 2705.09048362 | Eh |
| Electronic Energy | -4749.78975604 | Eh |
| One Electron Energy | -8180.67331142 | Eh |
| Two Electron Energy | 3430.88355538 | Eh |
| Potential Energy | -4083.39569330 | Eh |
| Kinetic Energy | 2038.69642088 | Eh |
| Virial Ratio | 2.00294446 | |
| Dispersion correction | -0.024548284 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.26119 | -31.85248 | -0.59129 |
| y | 3.44574 | -1.90704 | 1.53870 |
| z | -9.20811 | 7.52971 | -1.67840 |
| μ [Debye] | 5.97957 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69927242 | Eh |
| Final Single Point Energy | -2044.72382071 | |
| CPCM Dielectric | -0.03083231 | Eh |
| Nuclear Repulsion | 2705.09048362 | Eh |
| Dispersion correction | -0.024548284 | Eh |
Report data
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