GENERAL INFO
| Title: | propiconazole_RR_CONF211_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207277 |
| 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 | 1.730475 |
| Cl2 | C21 | 1.727510 |
| O3 | C9 | 1.425809 |
| O3 | C8 | 1.394814 |
| O4 | C10 | 1.416487 |
| O4 | C8 | 1.398422 |
| N5 | C12 | 1.437625 |
| N5 | C20 | 1.336372 |
| N5 | N6 | 1.334775 |
| N6 | C22 | 1.308147 |
| N7 | C22 | 1.348634 |
| N7 | C20 | 1.310536 |
| C8 | C12 | 1.537066 |
| C8 | C13 | 1.525268 |
| C9 | C10 | 1.520455 |
| C9 | C11 | 1.518444 |
| C9 | H23 | 1.098911 |
| C10 | H24 | 1.096810 |
| C10 | H25 | 1.088475 |
| C11 | C14 | 1.526030 |
| C11 | H27 | 1.094838 |
| C11 | H26 | 1.092853 |
| C12 | H28 | 1.090056 |
| C12 | H29 | 1.087757 |
| C13 | C15 | 1.394299 |
| C13 | C16 | 1.391400 |
| C14 | C17 | 1.522173 |
| C14 | H30 | 1.094044 |
| C14 | H31 | 1.092513 |
| C15 | C18 | 1.387037 |
| C16 | C19 | 1.384652 |
| C16 | H32 | 1.080798 |
| C17 | H34 | 1.092047 |
| C17 | H35 | 1.091067 |
| C17 | H33 | 1.091009 |
| C18 | C21 | 1.383634 |
| C18 | H36 | 1.081215 |
| C19 | C21 | 1.383140 |
| C19 | H37 | 1.081096 |
| C20 | H38 | 1.078416 |
| C22 | H39 | 1.079084 |
Solvation input
| CPCM Dielectric | -0.02391219Eh |
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 | -1817.04317039 | Eh |
| Nuclear Repulsion | 2162.25585136 | Eh |
| Electronic Energy | -3979.29902175 | Eh |
| One Electron Energy | -6790.00585332 | Eh |
| Two Electron Energy | 2810.70683157 | Eh |
| Potential Energy | -3628.95049901 | Eh |
| Kinetic Energy | 1811.90732862 | Eh |
| Virial Ratio | 2.00283449 | |
| Dispersion correction | -0.021795705 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.05587 | 26.56761 | -0.48825 |
| y | 28.04209 | -28.67624 | -0.63414 |
| z | -9.92202 | 8.44271 | -1.47931 |
| μ [Debye] | 4.27513 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04317039 | Eh |
| Final Single Point Energy | -1817.06496609 | |
| CPCM Dielectric | -0.02391219 | Eh |
| Nuclear Repulsion | 2162.25585136 | Eh |
| Dispersion correction | -0.021795705 | Eh |
Report data
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