GENERAL INFO
| Title: | propiconazole_RS_CONF312_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206763 |
| 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 | 1.731459 |
| Cl2 | C21 | 1.727767 |
| O3 | C9 | 1.422450 |
| O3 | C8 | 1.387119 |
| O4 | C10 | 1.419090 |
| O4 | C8 | 1.402423 |
| N5 | C12 | 1.437996 |
| N5 | C20 | 1.336273 |
| N5 | N6 | 1.334606 |
| N6 | C22 | 1.307573 |
| N7 | C22 | 1.348708 |
| N7 | C20 | 1.310397 |
| C8 | C12 | 1.535953 |
| C8 | C13 | 1.527708 |
| C9 | C10 | 1.522151 |
| C9 | C11 | 1.515785 |
| C9 | H23 | 1.099161 |
| C10 | H24 | 1.095623 |
| C10 | H25 | 1.090209 |
| C11 | C14 | 1.526312 |
| C11 | H27 | 1.094859 |
| C11 | H26 | 1.093100 |
| C12 | H29 | 1.089857 |
| C12 | H28 | 1.087778 |
| C13 | C15 | 1.394404 |
| C13 | C16 | 1.391948 |
| C14 | C17 | 1.522386 |
| C14 | H30 | 1.094061 |
| C14 | H31 | 1.092202 |
| C15 | C18 | 1.387300 |
| C16 | C19 | 1.384386 |
| C16 | H32 | 1.080369 |
| C17 | H35 | 1.091571 |
| C17 | H33 | 1.090892 |
| C17 | H34 | 1.090388 |
| C18 | C21 | 1.383243 |
| C18 | H36 | 1.081114 |
| C19 | C21 | 1.383214 |
| C19 | H37 | 1.080996 |
| C20 | H38 | 1.078517 |
| C22 | H39 | 1.079092 |
Solvation input
| CPCM Dielectric | -0.02384701Eh |
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 | -1817.04281012 | Eh |
| Nuclear Repulsion | 2162.17493633 | Eh |
| Electronic Energy | -3979.21774645 | Eh |
| One Electron Energy | -6789.81260333 | Eh |
| Two Electron Energy | 2810.59485687 | Eh |
| Potential Energy | -3628.95790045 | Eh |
| Kinetic Energy | 1811.91509033 | Eh |
| Virial Ratio | 2.00283000 | |
| Dispersion correction | -0.021952531 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.56147 | 37.26508 | 0.70361 |
| y | -12.26143 | 11.52415 | -0.73728 |
| z | 13.41411 | -12.10479 | 1.30932 |
| μ [Debye] | 4.21737 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04281012 | Eh |
| Final Single Point Energy | -1817.06476265 | |
| CPCM Dielectric | -0.02384701 | Eh |
| Nuclear Repulsion | 2162.17493633 | Eh |
| Dispersion correction | -0.021952531 | Eh |
Report data
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