GENERAL INFO
| Title: | propiconazole_RR_CONF180_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207289 |
| 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 | 1.730889 |
| Cl2 | C21 | 1.727948 |
| O3 | C9 | 1.425568 |
| O3 | C8 | 1.389659 |
| O4 | C10 | 1.417072 |
| O4 | C8 | 1.395272 |
| N5 | C12 | 1.438406 |
| N5 | C20 | 1.335359 |
| N5 | N6 | 1.334287 |
| N6 | C22 | 1.307124 |
| N7 | C22 | 1.348062 |
| N7 | C20 | 1.311305 |
| C8 | C13 | 1.530232 |
| C8 | C12 | 1.529494 |
| C9 | C10 | 1.537314 |
| C9 | C11 | 1.519703 |
| C9 | H23 | 1.093194 |
| C10 | H24 | 1.096116 |
| C10 | H25 | 1.089633 |
| C11 | C14 | 1.527621 |
| C11 | H27 | 1.094508 |
| C11 | H26 | 1.093791 |
| C12 | H28 | 1.090229 |
| C12 | H29 | 1.087492 |
| C13 | C15 | 1.394378 |
| C13 | C16 | 1.391626 |
| C14 | C17 | 1.522808 |
| C14 | H31 | 1.095083 |
| C14 | H30 | 1.092489 |
| C15 | C18 | 1.386805 |
| C16 | C19 | 1.384825 |
| C16 | H32 | 1.081289 |
| C17 | H34 | 1.092123 |
| C17 | H35 | 1.091268 |
| C17 | H33 | 1.091010 |
| C18 | C21 | 1.383657 |
| C18 | H36 | 1.081176 |
| C19 | C21 | 1.383306 |
| C19 | H37 | 1.081073 |
| C20 | H38 | 1.078258 |
| C22 | H39 | 1.079271 |
Solvation input
| CPCM Dielectric | -0.02544248Eh |
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 | -1817.04300564 | Eh |
| Nuclear Repulsion | 2173.76486915 | Eh |
| Electronic Energy | -3990.80787479 | Eh |
| One Electron Energy | -6812.88005876 | Eh |
| Two Electron Energy | 2822.07218397 | Eh |
| Potential Energy | -3628.95356650 | Eh |
| Kinetic Energy | 1811.91056086 | Eh |
| Virial Ratio | 2.00283261 | |
| Dispersion correction | -0.022102388 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.53136 | 24.68769 | -0.84366 |
| y | 21.15914 | -22.31160 | -1.15246 |
| z | -8.09354 | 6.31624 | -1.77730 |
| μ [Debye] | 5.79548 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04300564 | Eh |
| Final Single Point Energy | -1817.06510803 | |
| CPCM Dielectric | -0.02544248 | Eh |
| Nuclear Repulsion | 2173.76486915 | Eh |
| Dispersion correction | -0.022102388 | Eh |
Report data
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