GENERAL INFO
| Title: | difenoconazole_RS_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438296 |
| 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 | 1.733810 |
| Cl2 | C27 | 1.732401 |
| O3 | C9 | 1.400362 |
| O3 | C10 | 1.431277 |
| O4 | C9 | 1.391204 |
| O4 | C12 | 1.415022 |
| O5 | C22 | 1.366355 |
| O5 | C19 | 1.362664 |
| N6 | C20 | 1.336046 |
| N6 | C11 | 1.440140 |
| N6 | N7 | 1.334996 |
| N7 | C21 | 1.307366 |
| N8 | C20 | 1.310958 |
| N8 | C21 | 1.348237 |
| C9 | C13 | 1.527210 |
| C9 | C11 | 1.533753 |
| C10 | C14 | 1.512278 |
| C10 | H28 | 1.093388 |
| C10 | C12 | 1.530085 |
| C11 | H30 | 1.090321 |
| C11 | H29 | 1.087570 |
| C12 | H31 | 1.089903 |
| C12 | H32 | 1.095343 |
| C13 | C16 | 1.391302 |
| C13 | C15 | 1.393380 |
| C14 | H35 | 1.090834 |
| C14 | H33 | 1.091903 |
| C14 | H34 | 1.090820 |
| C15 | C17 | 1.384767 |
| C16 | H36 | 1.080569 |
| C16 | C18 | 1.383675 |
| C17 | H37 | 1.082188 |
| C17 | C19 | 1.387338 |
| C18 | H38 | 1.082099 |
| C18 | C19 | 1.384061 |
| C20 | H39 | 1.078495 |
| C21 | H40 | 1.079102 |
| C22 | C23 | 1.386969 |
| C22 | C24 | 1.389401 |
| C23 | C25 | 1.385607 |
| C23 | H41 | 1.082386 |
| C24 | H42 | 1.082675 |
| C24 | C26 | 1.385668 |
| C25 | H43 | 1.081415 |
| C25 | C27 | 1.385610 |
| C26 | H44 | 1.081490 |
| C26 | C27 | 1.386112 |
Solvation input
| CPCM Dielectric | -0.02738478Eh |
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 | -2044.69730497 | Eh |
| Nuclear Repulsion | 2780.70389586 | Eh |
| Electronic Energy | -4825.40120083 | Eh |
| One Electron Energy | -8332.46303012 | Eh |
| Two Electron Energy | 3507.06182929 | Eh |
| Potential Energy | -4083.40138354 | Eh |
| Kinetic Energy | 2038.70407857 | Eh |
| Virial Ratio | 2.00293972 | |
| Dispersion correction | -0.025752419 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.90472 | -31.86770 | 2.03702 |
| y | 0.39320 | 1.06133 | 1.45453 |
| z | -10.86748 | 10.11050 | -0.75699 |
| μ [Debye] | 6.64676 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69730497 | Eh |
| Final Single Point Energy | -2044.72305739 | |
| CPCM Dielectric | -0.02738478 | Eh |
| Nuclear Repulsion | 2780.70389586 | Eh |
| Dispersion correction | -0.025752419 | Eh |
Report data
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