GENERAL INFO
| Title: | propiconazole_RS_CONF205_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206800 |
| 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 | 1.731705 |
| Cl2 | C21 | 1.727684 |
| O3 | C9 | 1.430054 |
| O3 | C8 | 1.397909 |
| O4 | C10 | 1.414915 |
| O4 | C8 | 1.387809 |
| N5 | C12 | 1.437337 |
| N5 | C20 | 1.335599 |
| N5 | N6 | 1.334190 |
| N6 | C22 | 1.307270 |
| N7 | C22 | 1.348281 |
| N7 | C20 | 1.310793 |
| C8 | C13 | 1.530436 |
| C8 | C12 | 1.530123 |
| C9 | C10 | 1.532179 |
| C9 | C11 | 1.517947 |
| C9 | H23 | 1.095032 |
| C10 | H25 | 1.095482 |
| C10 | H24 | 1.090350 |
| C11 | C14 | 1.523828 |
| C11 | H27 | 1.095325 |
| C11 | H26 | 1.094203 |
| C12 | H28 | 1.090134 |
| C12 | H29 | 1.087928 |
| C13 | C15 | 1.394554 |
| C13 | C16 | 1.391518 |
| C14 | C17 | 1.520695 |
| C14 | H30 | 1.094382 |
| C14 | H31 | 1.094248 |
| C15 | C18 | 1.387014 |
| C16 | C19 | 1.384608 |
| C16 | H32 | 1.080837 |
| C17 | H35 | 1.091769 |
| C17 | H34 | 1.091719 |
| C17 | H33 | 1.090845 |
| C18 | C21 | 1.383668 |
| C18 | H36 | 1.081220 |
| C19 | C21 | 1.383240 |
| C19 | H37 | 1.080968 |
| C20 | H38 | 1.078358 |
| C22 | H39 | 1.079088 |
Solvation input
| CPCM Dielectric | -0.02562474Eh |
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 | -1817.04532221 | Eh |
| Nuclear Repulsion | 2153.90664973 | Eh |
| Electronic Energy | -3970.95197193 | Eh |
| One Electron Energy | -6773.23412209 | Eh |
| Two Electron Energy | 2802.28215016 | Eh |
| Potential Energy | -3628.95778169 | Eh |
| Kinetic Energy | 1811.91245949 | Eh |
| Virial Ratio | 2.00283284 | |
| Dispersion correction | -0.021680237 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.79122 | 39.65443 | 0.86321 |
| y | -20.80390 | 18.84600 | -1.95790 |
| z | 4.08095 | -4.16295 | -0.08199 |
| μ [Debye] | 5.44278 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04532221 | Eh |
| Final Single Point Energy | -1817.06700244 | |
| CPCM Dielectric | -0.02562474 | Eh |
| Nuclear Repulsion | 2153.90664973 | Eh |
| Dispersion correction | -0.021680237 | Eh |
Report data
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