GENERAL INFO
| Title: | propiconazole_RS_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206731 |
| 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 | 1.731253 |
| Cl2 | C21 | 1.728277 |
| O3 | C9 | 1.427303 |
| O3 | C8 | 1.391691 |
| O4 | C10 | 1.418512 |
| O4 | C8 | 1.395092 |
| N5 | C12 | 1.439507 |
| N5 | C20 | 1.336028 |
| N5 | N6 | 1.334629 |
| N6 | C22 | 1.307378 |
| N7 | C22 | 1.348199 |
| N7 | C20 | 1.310903 |
| C8 | C12 | 1.532291 |
| C8 | C13 | 1.529166 |
| C9 | C10 | 1.536587 |
| C9 | C11 | 1.518626 |
| C9 | H23 | 1.094247 |
| C10 | H25 | 1.094307 |
| C10 | H24 | 1.090631 |
| C11 | C14 | 1.526910 |
| C11 | H27 | 1.094772 |
| C11 | H26 | 1.094414 |
| C12 | H28 | 1.090368 |
| C12 | H29 | 1.087501 |
| C13 | C15 | 1.392683 |
| C13 | C16 | 1.391661 |
| C14 | C17 | 1.522475 |
| C14 | H31 | 1.094662 |
| C14 | H30 | 1.092460 |
| C15 | C18 | 1.386691 |
| C16 | C19 | 1.384050 |
| C16 | H32 | 1.081088 |
| C17 | H34 | 1.091887 |
| C17 | H35 | 1.091077 |
| C17 | H33 | 1.090997 |
| C18 | C21 | 1.383452 |
| C18 | H36 | 1.081097 |
| C19 | C21 | 1.382924 |
| C19 | H37 | 1.081084 |
| C20 | H38 | 1.078628 |
| C22 | H39 | 1.078920 |
Solvation input
| CPCM Dielectric | -0.02365883Eh |
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 | -1817.04255853 | Eh |
| Nuclear Repulsion | 2185.89915847 | Eh |
| Electronic Energy | -4002.94171699 | Eh |
| One Electron Energy | -6837.49411990 | Eh |
| Two Electron Energy | 2834.55240291 | Eh |
| Potential Energy | -3628.95506979 | Eh |
| Kinetic Energy | 1811.91251126 | Eh |
| Virial Ratio | 2.00283129 | |
| Dispersion correction | -0.022309418 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.18600 | 29.86489 | -1.32111 |
| y | -20.36113 | 18.72198 | -1.63915 |
| z | 19.05586 | -17.55819 | 1.49767 |
| μ [Debye] | 6.56707 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04255853 | Eh |
| Final Single Point Energy | -1817.06486794 | |
| CPCM Dielectric | -0.02365883 | Eh |
| Nuclear Repulsion | 2185.89915847 | Eh |
| Dispersion correction | -0.022309418 | Eh |
Report data
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