GENERAL INFO
| Title: | propiconazole_RR_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207250 |
| 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 | 1.731775 |
| Cl2 | C21 | 1.727493 |
| O3 | C9 | 1.423780 |
| O3 | C8 | 1.388893 |
| O4 | C10 | 1.417637 |
| O4 | C8 | 1.397803 |
| N5 | C12 | 1.437281 |
| N5 | C20 | 1.335760 |
| N5 | N6 | 1.334420 |
| N6 | C22 | 1.307106 |
| N7 | C22 | 1.348493 |
| N7 | C20 | 1.310671 |
| C8 | C12 | 1.532048 |
| C8 | C13 | 1.529225 |
| C9 | C10 | 1.536225 |
| C9 | C11 | 1.520356 |
| C9 | H23 | 1.093066 |
| C10 | H24 | 1.094329 |
| C10 | H25 | 1.090883 |
| C11 | C14 | 1.522134 |
| C11 | H27 | 1.095471 |
| C11 | H26 | 1.095311 |
| C12 | H28 | 1.090023 |
| C12 | H29 | 1.086825 |
| C13 | C15 | 1.394600 |
| C13 | C16 | 1.391038 |
| C14 | C17 | 1.521281 |
| C14 | H30 | 1.094431 |
| C14 | H31 | 1.091998 |
| C15 | C18 | 1.386126 |
| C16 | C19 | 1.385017 |
| C16 | H32 | 1.081000 |
| C17 | H34 | 1.092158 |
| C17 | H33 | 1.092097 |
| C17 | H35 | 1.090882 |
| C18 | C21 | 1.383909 |
| C18 | H36 | 1.081261 |
| C19 | C21 | 1.383094 |
| C19 | H37 | 1.081104 |
| C20 | H38 | 1.078252 |
| C22 | H39 | 1.079085 |
Solvation input
| CPCM Dielectric | -0.02513662Eh |
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 | -1817.04391348 | Eh |
| Nuclear Repulsion | 2197.56761132 | Eh |
| Electronic Energy | -4014.61152479 | Eh |
| One Electron Energy | -6860.54354624 | Eh |
| Two Electron Energy | 2845.93202144 | Eh |
| Potential Energy | -3628.96031917 | Eh |
| Kinetic Energy | 1811.91640569 | Eh |
| Virial Ratio | 2.00282988 | |
| Dispersion correction | -0.022955528 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.72649 | 19.09746 | -0.62904 |
| y | 15.81068 | -16.81630 | -1.00562 |
| z | -6.66627 | 4.86164 | -1.80462 |
| μ [Debye] | 5.48912 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04391348 | Eh |
| Final Single Point Energy | -1817.066869 | |
| CPCM Dielectric | -0.02513662 | Eh |
| Nuclear Repulsion | 2197.56761132 | Eh |
| Dispersion correction | -0.022955528 | Eh |
Report data
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