GENERAL INFO
| Title: | propiconazole_RR_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207252 |
| 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 | 1.732314 |
| Cl2 | C21 | 1.727671 |
| O3 | C9 | 1.422806 |
| O3 | C8 | 1.393187 |
| O4 | C10 | 1.418522 |
| O4 | C8 | 1.398833 |
| N5 | C12 | 1.438348 |
| N5 | C20 | 1.335581 |
| N5 | N6 | 1.335151 |
| N6 | C22 | 1.307727 |
| N7 | C22 | 1.347974 |
| N7 | C20 | 1.310436 |
| C8 | C12 | 1.535647 |
| C8 | C13 | 1.527104 |
| C9 | C10 | 1.521858 |
| C9 | C11 | 1.521795 |
| C9 | H23 | 1.092854 |
| C10 | H25 | 1.093891 |
| C10 | H24 | 1.090998 |
| C11 | C14 | 1.524252 |
| C11 | H27 | 1.095316 |
| C11 | H26 | 1.093805 |
| C12 | H28 | 1.088573 |
| C12 | H29 | 1.088518 |
| C13 | C15 | 1.393900 |
| C13 | C16 | 1.392018 |
| C14 | C17 | 1.520444 |
| C14 | H30 | 1.094319 |
| C14 | H31 | 1.094284 |
| C15 | C18 | 1.387368 |
| C16 | C19 | 1.384187 |
| C16 | H32 | 1.080506 |
| C17 | H33 | 1.091871 |
| C17 | H35 | 1.091813 |
| C17 | H34 | 1.090898 |
| C18 | C21 | 1.383123 |
| C18 | H36 | 1.081202 |
| C19 | C21 | 1.383393 |
| C19 | H37 | 1.081110 |
| C20 | H38 | 1.077864 |
| C22 | H39 | 1.078969 |
Solvation input
| CPCM Dielectric | -0.02304882Eh |
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 | -1817.04418991 | Eh |
| Nuclear Repulsion | 2170.34003515 | Eh |
| Electronic Energy | -3987.38422506 | Eh |
| One Electron Energy | -6805.88486588 | Eh |
| Two Electron Energy | 2818.50064083 | Eh |
| Potential Energy | -3628.96409134 | Eh |
| Kinetic Energy | 1811.91990143 | Eh |
| Virial Ratio | 2.00282810 | |
| Dispersion correction | -0.022130633 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.85841 | 23.80407 | -1.05435 |
| y | 19.59697 | -20.43979 | -0.84282 |
| z | -11.11175 | 10.70296 | -0.40879 |
| μ [Debye] | 3.58485 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04418991 | Eh |
| Final Single Point Energy | -1817.06632054 | |
| CPCM Dielectric | -0.02304882 | Eh |
| Nuclear Repulsion | 2170.34003515 | Eh |
| Dispersion correction | -0.022130633 | Eh |
Report data
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