GENERAL INFO
| Title: | propiconazole_RR_CONF221_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207270 |
| 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 | 1.731229 |
| Cl2 | C21 | 1.727944 |
| O3 | C9 | 1.423961 |
| O3 | C8 | 1.395556 |
| O4 | C10 | 1.416712 |
| O4 | C8 | 1.395809 |
| N5 | C12 | 1.437549 |
| N5 | C20 | 1.335700 |
| N5 | N6 | 1.334519 |
| N6 | C22 | 1.307776 |
| N7 | C22 | 1.348401 |
| N7 | C20 | 1.310342 |
| C8 | C12 | 1.534136 |
| C8 | C13 | 1.528222 |
| C9 | C10 | 1.520437 |
| C9 | C11 | 1.517630 |
| C9 | H23 | 1.097024 |
| C10 | H24 | 1.095709 |
| C10 | H25 | 1.089370 |
| C11 | C14 | 1.524025 |
| C11 | H26 | 1.095529 |
| C11 | H27 | 1.093968 |
| C12 | H28 | 1.090041 |
| C12 | H29 | 1.087903 |
| C13 | C15 | 1.393932 |
| C13 | C16 | 1.391622 |
| C14 | C17 | 1.521738 |
| C14 | H31 | 1.093210 |
| C14 | H30 | 1.092192 |
| C15 | C18 | 1.387052 |
| C16 | C19 | 1.384757 |
| C16 | H32 | 1.080981 |
| C17 | H35 | 1.092123 |
| C17 | H33 | 1.092094 |
| C17 | H34 | 1.090974 |
| C18 | C21 | 1.383537 |
| C18 | H36 | 1.081254 |
| C19 | C21 | 1.383146 |
| C19 | H37 | 1.081068 |
| C20 | H38 | 1.078533 |
| C22 | H39 | 1.079134 |
Solvation input
| CPCM Dielectric | -0.02470115Eh |
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 | -1817.04395334 | Eh |
| Nuclear Repulsion | 2183.79902965 | Eh |
| Electronic Energy | -4000.84298300 | Eh |
| One Electron Energy | -6833.11713573 | Eh |
| Two Electron Energy | 2832.27415274 | Eh |
| Potential Energy | -3628.95451566 | Eh |
| Kinetic Energy | 1811.91056231 | Eh |
| Virial Ratio | 2.00283314 | |
| Dispersion correction | -0.022506475 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.09680 | 20.73728 | -0.35952 |
| y | 19.60286 | -20.42777 | -0.82491 |
| z | -9.69234 | 8.06866 | -1.62367 |
| μ [Debye] | 4.71847 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04395334 | Eh |
| Final Single Point Energy | -1817.06645982 | |
| CPCM Dielectric | -0.02470115 | Eh |
| Nuclear Repulsion | 2183.79902965 | Eh |
| Dispersion correction | -0.022506475 | Eh |
Report data
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