GENERAL INFO
| Title: | propiconazole_RS_CONF317_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206761 |
| 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 | 1.731958 |
| Cl2 | C21 | 1.727836 |
| O3 | C9 | 1.421752 |
| O3 | C8 | 1.384853 |
| O4 | C10 | 1.419888 |
| O4 | C8 | 1.401868 |
| N5 | C12 | 1.437892 |
| N5 | C20 | 1.336101 |
| N5 | N6 | 1.334453 |
| N6 | C22 | 1.307138 |
| N7 | C22 | 1.348499 |
| N7 | C20 | 1.310380 |
| C8 | C12 | 1.533870 |
| C8 | C13 | 1.528553 |
| C9 | C10 | 1.526010 |
| C9 | C11 | 1.516439 |
| C9 | H23 | 1.099097 |
| C10 | H24 | 1.094677 |
| C10 | H25 | 1.090667 |
| C11 | C14 | 1.526104 |
| C11 | H27 | 1.095020 |
| C11 | H26 | 1.093189 |
| C12 | H29 | 1.089846 |
| C12 | H28 | 1.087892 |
| C13 | C15 | 1.394538 |
| C13 | C16 | 1.391762 |
| C14 | C17 | 1.522410 |
| C14 | H30 | 1.094015 |
| C14 | H31 | 1.092369 |
| C15 | C18 | 1.387199 |
| C16 | C19 | 1.384513 |
| C16 | H32 | 1.080520 |
| C17 | H35 | 1.091686 |
| C17 | H33 | 1.090998 |
| C17 | H34 | 1.090787 |
| C18 | C21 | 1.383455 |
| C18 | H36 | 1.081198 |
| C19 | C21 | 1.383106 |
| C19 | H37 | 1.081008 |
| C20 | H38 | 1.078465 |
| C22 | H39 | 1.079091 |
Solvation input
| CPCM Dielectric | -0.02427494Eh |
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 | -1817.04322227 | Eh |
| Nuclear Repulsion | 2161.86850051 | Eh |
| Electronic Energy | -3978.91172278 | Eh |
| One Electron Energy | -6789.17856266 | Eh |
| Two Electron Energy | 2810.26683988 | Eh |
| Potential Energy | -3628.95881740 | Eh |
| Kinetic Energy | 1811.91559513 | Eh |
| Virial Ratio | 2.00282995 | |
| Dispersion correction | -0.021845626 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.24102 | 36.02065 | 0.77963 |
| y | -13.28627 | 12.43095 | -0.85532 |
| z | 13.75222 | -12.36383 | 1.38839 |
| μ [Debye] | 4.59427 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04322227 | Eh |
| Final Single Point Energy | -1817.06506789 | |
| CPCM Dielectric | -0.02427494 | Eh |
| Nuclear Repulsion | 2161.86850051 | Eh |
| Dispersion correction | -0.021845626 | Eh |
Report data
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