GENERAL INFO
| Title: | propiconazole_RR_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207260 |
| 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 | 1.732897 |
| Cl2 | C21 | 1.727977 |
| O3 | C9 | 1.426652 |
| O3 | C8 | 1.394077 |
| O4 | C10 | 1.417950 |
| O4 | C8 | 1.394169 |
| N5 | C12 | 1.438206 |
| N5 | C20 | 1.335535 |
| N5 | N6 | 1.334459 |
| N6 | C22 | 1.308606 |
| N7 | C22 | 1.347748 |
| N7 | C20 | 1.310243 |
| C8 | C12 | 1.534070 |
| C8 | C13 | 1.531148 |
| C9 | C10 | 1.537257 |
| C9 | C11 | 1.517908 |
| C9 | H23 | 1.094293 |
| C10 | H24 | 1.096461 |
| C10 | H25 | 1.089442 |
| C11 | C14 | 1.524812 |
| C11 | H27 | 1.095242 |
| C11 | H26 | 1.093614 |
| C12 | H29 | 1.090220 |
| C12 | H28 | 1.088257 |
| C13 | C15 | 1.393226 |
| C13 | C16 | 1.391897 |
| C14 | C17 | 1.520688 |
| C14 | H30 | 1.094769 |
| C14 | H31 | 1.094168 |
| C15 | C18 | 1.386884 |
| C16 | C19 | 1.384177 |
| C16 | H32 | 1.080823 |
| C17 | H34 | 1.091809 |
| C17 | H33 | 1.091774 |
| C17 | H35 | 1.090859 |
| C18 | C21 | 1.383511 |
| C18 | H36 | 1.081130 |
| C19 | C21 | 1.383120 |
| C19 | H37 | 1.081048 |
| C20 | H38 | 1.079310 |
| C22 | H39 | 1.079096 |
Solvation input
| CPCM Dielectric | -0.02520418Eh |
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 | -1817.04330013 | Eh |
| Nuclear Repulsion | 2212.87490908 | Eh |
| Electronic Energy | -4029.91820921 | Eh |
| One Electron Energy | -6891.28412573 | Eh |
| Two Electron Energy | 2861.36591652 | Eh |
| Potential Energy | -3628.95074605 | Eh |
| Kinetic Energy | 1811.90744592 | Eh |
| Virial Ratio | 2.00283450 | |
| Dispersion correction | -0.023263068 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.29101 | 28.22740 | -2.06361 |
| y | 8.23553 | -8.26830 | -0.03277 |
| z | -12.10890 | 11.90223 | -0.20667 |
| μ [Debye] | 5.27218 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04330013 | Eh |
| Final Single Point Energy | -1817.0665632 | |
| CPCM Dielectric | -0.02520418 | Eh |
| Nuclear Repulsion | 2212.87490908 | Eh |
| Dispersion correction | -0.023263068 | Eh |
Report data
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