GENERAL INFO
| Title: | difenoconazole_RS_CONF116_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438331 |
| 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 | 1.734383 |
| Cl2 | C27 | 1.732846 |
| O3 | C9 | 1.395986 |
| O3 | C10 | 1.428111 |
| O4 | C9 | 1.392946 |
| O4 | C12 | 1.415756 |
| O5 | C19 | 1.361294 |
| O5 | C22 | 1.367087 |
| N6 | N7 | 1.334857 |
| N6 | C11 | 1.436459 |
| N6 | C20 | 1.335530 |
| N7 | C21 | 1.308989 |
| N8 | C20 | 1.310544 |
| N8 | C21 | 1.348442 |
| C9 | C11 | 1.533898 |
| C9 | C13 | 1.528170 |
| C10 | C14 | 1.513373 |
| C10 | H28 | 1.093072 |
| C10 | C12 | 1.527092 |
| C11 | H29 | 1.088386 |
| C11 | H30 | 1.089367 |
| C12 | H32 | 1.095164 |
| C12 | H31 | 1.089643 |
| C13 | C16 | 1.391962 |
| C13 | C15 | 1.394141 |
| C14 | H34 | 1.090988 |
| C14 | H33 | 1.090370 |
| C14 | H35 | 1.091370 |
| C15 | C17 | 1.385058 |
| C16 | H36 | 1.081338 |
| C16 | C18 | 1.384394 |
| C17 | H37 | 1.082147 |
| C17 | C19 | 1.386300 |
| C18 | H38 | 1.082132 |
| C18 | C19 | 1.387132 |
| C20 | H39 | 1.078836 |
| C21 | H40 | 1.079302 |
| C22 | C24 | 1.388894 |
| C22 | C23 | 1.387114 |
| C23 | C25 | 1.385900 |
| C23 | H41 | 1.082403 |
| C24 | H42 | 1.082630 |
| C24 | C26 | 1.385587 |
| C25 | H43 | 1.081603 |
| C25 | C27 | 1.385471 |
| C26 | H44 | 1.081315 |
| C26 | C27 | 1.386230 |
Solvation input
| CPCM Dielectric | -0.02928029Eh |
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 | -2044.69852371 | Eh |
| Nuclear Repulsion | 2699.70650873 | Eh |
| Electronic Energy | -4744.40503243 | Eh |
| One Electron Energy | -8169.72675188 | Eh |
| Two Electron Energy | 3425.32171944 | Eh |
| Potential Energy | -4083.38652619 | Eh |
| Kinetic Energy | 2038.68800248 | Eh |
| Virial Ratio | 2.00294823 | |
| Dispersion correction | -0.024839484 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.24319 | -25.50953 | -1.26634 |
| y | 0.47855 | 0.52006 | 0.99862 |
| z | 8.73399 | -8.72221 | 0.01178 |
| μ [Debye] | 4.09930 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69852371 | Eh |
| Final Single Point Energy | -2044.72336319 | |
| CPCM Dielectric | -0.02928029 | Eh |
| Nuclear Repulsion | 2699.70650873 | Eh |
| Dispersion correction | -0.024839484 | Eh |
Report data
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