GENERAL INFO
| Title: | propiconazole_RR_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434806 |
| 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 | 1.733694 |
| Cl2 | C21 | 1.727545 |
| O3 | C9 | 1.425516 |
| O3 | C8 | 1.395508 |
| O4 | C10 | 1.418107 |
| O4 | C8 | 1.399324 |
| N5 | C12 | 1.438490 |
| N5 | C20 | 1.336415 |
| N5 | N6 | 1.334041 |
| N6 | C22 | 1.308226 |
| N7 | C22 | 1.347742 |
| N7 | C20 | 1.309657 |
| C8 | C12 | 1.541006 |
| C8 | C13 | 1.527890 |
| C9 | H23 | 1.091714 |
| C9 | C10 | 1.520115 |
| C9 | C11 | 1.521639 |
| C10 | H25 | 1.094604 |
| C10 | H24 | 1.090882 |
| C11 | H27 | 1.095005 |
| C11 | C14 | 1.525253 |
| C11 | H26 | 1.094505 |
| C12 | H29 | 1.090173 |
| C12 | H28 | 1.088374 |
| C13 | C15 | 1.393480 |
| C13 | C16 | 1.392173 |
| C14 | H30 | 1.092614 |
| C14 | C17 | 1.522477 |
| C14 | H31 | 1.092855 |
| C15 | C18 | 1.387158 |
| C16 | H32 | 1.080087 |
| C16 | C19 | 1.383963 |
| C17 | H33 | 1.090965 |
| C17 | H35 | 1.092369 |
| C17 | H34 | 1.091497 |
| C18 | C21 | 1.383153 |
| C18 | H36 | 1.081267 |
| C19 | C21 | 1.383094 |
| C19 | H37 | 1.081081 |
| C20 | H38 | 1.079080 |
| C22 | H39 | 1.079037 |
Solvation input
| CPCM Dielectric | -0.02453500Eh |
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 | -1817.04129588 | Eh |
| Nuclear Repulsion | 2230.37643329 | Eh |
| Electronic Energy | -4047.41772917 | Eh |
| One Electron Energy | -6926.49099896 | Eh |
| Two Electron Energy | 2879.07326979 | Eh |
| Potential Energy | -3628.95257568 | Eh |
| Kinetic Energy | 1811.91127980 | Eh |
| Virial Ratio | 2.00283127 | |
| Dispersion correction | -0.024087013 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.33169 | 26.20917 | -2.12252 |
| y | 13.32817 | -13.01314 | 0.31503 |
| z | -8.63989 | 8.33708 | -0.30281 |
| μ [Debye] | 5.50816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04129588 | Eh |
| Final Single Point Energy | -1817.06538289 | |
| CPCM Dielectric | -0.024535 | Eh |
| Nuclear Repulsion | 2230.37643329 | Eh |
| Dispersion correction | -0.024087013 | Eh |
Report data
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