GENERAL INFO
| Title: | propiconazole_RR_CONF116_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207326 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.731550 |
| Cl2 | C21 | 1.727455 |
| O3 | C9 | 1.429928 |
| O3 | C8 | 1.398974 |
| O4 | C10 | 1.412898 |
| O4 | C8 | 1.389310 |
| N5 | C12 | 1.437596 |
| N5 | C20 | 1.335694 |
| N5 | N6 | 1.334159 |
| N6 | C22 | 1.306974 |
| N7 | C22 | 1.348019 |
| N7 | C20 | 1.310574 |
| C8 | C12 | 1.530775 |
| C8 | C13 | 1.530380 |
| C9 | C10 | 1.527942 |
| C9 | C11 | 1.514324 |
| C9 | H23 | 1.095574 |
| C10 | H24 | 1.097554 |
| C10 | H25 | 1.089252 |
| C11 | C14 | 1.523152 |
| C11 | H27 | 1.095650 |
| C11 | H26 | 1.095258 |
| C12 | H29 | 1.089869 |
| C12 | H28 | 1.087749 |
| C13 | C15 | 1.394475 |
| C13 | C16 | 1.391833 |
| C14 | C17 | 1.520747 |
| C14 | H30 | 1.094272 |
| C14 | H31 | 1.093325 |
| C15 | C18 | 1.387303 |
| C16 | C19 | 1.384288 |
| C16 | H32 | 1.080658 |
| C17 | H34 | 1.091957 |
| C17 | H33 | 1.091839 |
| C17 | H35 | 1.090875 |
| C18 | C21 | 1.383413 |
| C18 | H36 | 1.081209 |
| C19 | C21 | 1.383288 |
| C19 | H37 | 1.080999 |
| C20 | H38 | 1.078319 |
| C22 | H39 | 1.079000 |
Solvation input
| CPCM Dielectric | -0.02561550Eh |
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 | -1817.04564402 | Eh |
| Nuclear Repulsion | 2162.05786543 | Eh |
| Electronic Energy | -3979.10350944 | Eh |
| One Electron Energy | -6789.35522443 | Eh |
| Two Electron Energy | 2810.25171499 | Eh |
| Potential Energy | -3628.96742503 | Eh |
| Kinetic Energy | 1811.92178101 | Eh |
| Virial Ratio | 2.00282786 | |
| Dispersion correction | -0.021748056 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.73461 | 30.97219 | -1.76242 |
| y | 18.89159 | -20.11053 | -1.21894 |
| z | 5.21180 | -4.97744 | 0.23436 |
| μ [Debye] | 5.47925 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04564402 | Eh |
| Final Single Point Energy | -1817.06739207 | |
| CPCM Dielectric | -0.0256155 | Eh |
| Nuclear Repulsion | 2162.05786543 | Eh |
| Dispersion correction | -0.021748056 | Eh |
Report data
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