GENERAL INFO
| Title: | propiconazole_RR_CONF194_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434832 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733027 |
| Cl2 | C21 | 1.727494 |
| O3 | C9 | 1.430229 |
| O3 | C8 | 1.396416 |
| O4 | C10 | 1.413997 |
| O4 | C8 | 1.392303 |
| N5 | C12 | 1.438436 |
| N5 | N6 | 1.334980 |
| N5 | C20 | 1.336060 |
| N6 | C22 | 1.307336 |
| N7 | C20 | 1.310798 |
| N7 | C22 | 1.348274 |
| C8 | C13 | 1.529313 |
| C8 | C12 | 1.532530 |
| C9 | H23 | 1.097183 |
| C9 | C10 | 1.525918 |
| C9 | C11 | 1.518872 |
| C10 | H25 | 1.088522 |
| C10 | H24 | 1.097348 |
| C11 | H27 | 1.095326 |
| C11 | H26 | 1.093161 |
| C11 | C14 | 1.526550 |
| C12 | H29 | 1.088525 |
| C12 | H28 | 1.088744 |
| C13 | C16 | 1.391824 |
| C13 | C15 | 1.394560 |
| C14 | C17 | 1.522289 |
| C14 | H30 | 1.094108 |
| C14 | H31 | 1.092460 |
| C15 | C18 | 1.387124 |
| C16 | C19 | 1.384353 |
| C16 | H32 | 1.080396 |
| C17 | H33 | 1.090773 |
| C17 | H35 | 1.090982 |
| C17 | H34 | 1.091915 |
| C18 | H36 | 1.081114 |
| C18 | C21 | 1.383493 |
| C19 | C21 | 1.383136 |
| C19 | H37 | 1.081036 |
| C20 | H38 | 1.078389 |
| C22 | H39 | 1.079052 |
Solvation input
| CPCM Dielectric | -0.02347285Eh |
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 | -1817.04375335 | Eh |
| Nuclear Repulsion | 2158.92059097 | Eh |
| Electronic Energy | -3975.96434432 | Eh |
| One Electron Energy | -6783.00956941 | Eh |
| Two Electron Energy | 2807.04522509 | Eh |
| Potential Energy | -3628.95419701 | Eh |
| Kinetic Energy | 1811.91044366 | Eh |
| Virial Ratio | 2.00283309 | |
| Dispersion correction | -0.021856926 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.16194 | 30.01376 | -1.14817 |
| y | 21.81902 | -22.94595 | -1.12693 |
| z | 6.59668 | -6.88298 | -0.28630 |
| μ [Debye] | 4.15352 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04375335 | Eh |
| Final Single Point Energy | -1817.06561027 | |
| CPCM Dielectric | -0.02347285 | Eh |
| Nuclear Repulsion | 2158.92059097 | Eh |
| Dispersion correction | -0.021856926 | Eh |
Report data
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