GENERAL INFO
| Title: | propiconazole_RR_CONF197_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207282 |
| 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 | 1.731437 |
| Cl2 | C21 | 1.727406 |
| O3 | C9 | 1.428887 |
| O3 | C8 | 1.397623 |
| O4 | C10 | 1.415405 |
| O4 | C8 | 1.391200 |
| N5 | C12 | 1.437154 |
| N5 | C20 | 1.335992 |
| N5 | N6 | 1.334371 |
| N6 | C22 | 1.307038 |
| N7 | C22 | 1.348699 |
| N7 | C20 | 1.310372 |
| C8 | C12 | 1.533216 |
| C8 | C13 | 1.528255 |
| C9 | C10 | 1.525165 |
| C9 | C11 | 1.519096 |
| C9 | H23 | 1.097570 |
| C10 | H24 | 1.097314 |
| C10 | H25 | 1.088296 |
| C11 | C14 | 1.526078 |
| C11 | H27 | 1.094979 |
| C11 | H26 | 1.092774 |
| C12 | H28 | 1.088914 |
| C12 | H29 | 1.088822 |
| C13 | C15 | 1.394105 |
| C13 | C16 | 1.391883 |
| C14 | C17 | 1.522137 |
| C14 | H30 | 1.094144 |
| C14 | H31 | 1.092535 |
| C15 | C18 | 1.387146 |
| C16 | C19 | 1.384303 |
| C16 | H32 | 1.081113 |
| C17 | H34 | 1.091996 |
| C17 | H35 | 1.091050 |
| C17 | H33 | 1.090919 |
| C18 | C21 | 1.383613 |
| C18 | H36 | 1.081229 |
| C19 | C21 | 1.383242 |
| C19 | H37 | 1.081090 |
| C20 | H38 | 1.078458 |
| C22 | H39 | 1.079069 |
Solvation input
| CPCM Dielectric | -0.02337786Eh |
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 | -1817.04326007 | Eh |
| Nuclear Repulsion | 2163.60849787 | Eh |
| Electronic Energy | -3980.65175794 | Eh |
| One Electron Energy | -6792.40589058 | Eh |
| Two Electron Energy | 2811.75413264 | Eh |
| Potential Energy | -3628.95757071 | Eh |
| Kinetic Energy | 1811.91431064 | Eh |
| Virial Ratio | 2.00283068 | |
| Dispersion correction | -0.021818615 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.24078 | 25.26402 | -0.97677 |
| y | 23.93921 | -25.04645 | -1.10724 |
| z | -10.38990 | 9.85911 | -0.53079 |
| μ [Debye] | 3.98811 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04326007 | Eh |
| Final Single Point Energy | -1817.06507869 | |
| CPCM Dielectric | -0.02337786 | Eh |
| Nuclear Repulsion | 2163.60849787 | Eh |
| Dispersion correction | -0.021818615 | Eh |
Report data
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