GENERAL INFO
| Title: | propiconazole_RR_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207251 |
| 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 | 1.731976 |
| Cl2 | C21 | 1.727432 |
| O3 | C9 | 1.423312 |
| O3 | C8 | 1.388893 |
| O4 | C10 | 1.418239 |
| O4 | C8 | 1.396999 |
| N5 | C12 | 1.437722 |
| N5 | C20 | 1.335923 |
| N5 | N6 | 1.334533 |
| N6 | C22 | 1.307113 |
| N7 | C22 | 1.348464 |
| N7 | C20 | 1.310610 |
| C8 | C12 | 1.531932 |
| C8 | C13 | 1.530005 |
| C9 | C10 | 1.535935 |
| C9 | C11 | 1.519912 |
| C9 | H23 | 1.093133 |
| C10 | H24 | 1.094296 |
| C10 | H25 | 1.090964 |
| C11 | C14 | 1.522426 |
| C11 | H27 | 1.095402 |
| C11 | H26 | 1.095313 |
| C12 | H28 | 1.089954 |
| C12 | H29 | 1.087004 |
| C13 | C15 | 1.394384 |
| C13 | C16 | 1.391524 |
| C14 | C17 | 1.520778 |
| C14 | H30 | 1.094551 |
| C14 | H31 | 1.091918 |
| C15 | C18 | 1.386505 |
| C16 | C19 | 1.384687 |
| C16 | H32 | 1.080868 |
| C17 | H33 | 1.092122 |
| C17 | H35 | 1.091933 |
| C17 | H34 | 1.090988 |
| C18 | C21 | 1.383841 |
| C18 | H36 | 1.081191 |
| C19 | C21 | 1.383147 |
| C19 | H37 | 1.081106 |
| C20 | H38 | 1.078229 |
| C22 | H39 | 1.079145 |
Solvation input
| CPCM Dielectric | -0.02520047Eh |
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 | -1817.04412725 | Eh |
| Nuclear Repulsion | 2196.32972241 | Eh |
| Electronic Energy | -4013.37384967 | Eh |
| One Electron Energy | -6858.07216447 | Eh |
| Two Electron Energy | 2844.69831480 | Eh |
| Potential Energy | -3628.96130449 | Eh |
| Kinetic Energy | 1811.91717724 | Eh |
| Virial Ratio | 2.00282957 | |
| Dispersion correction | -0.022906636 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.88147 | 19.27802 | -0.60346 |
| y | 16.06992 | -17.08920 | -1.01928 |
| z | -6.36429 | 4.60955 | -1.75474 |
| μ [Debye] | 5.38130 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04412725 | Eh |
| Final Single Point Energy | -1817.06703389 | |
| CPCM Dielectric | -0.02520047 | Eh |
| Nuclear Repulsion | 2196.32972241 | Eh |
| Dispersion correction | -0.022906636 | Eh |
Report data
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