GENERAL INFO
| Title: | propiconazole_RS_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206764 |
| 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 | 1.733070 |
| Cl2 | C21 | 1.727980 |
| O3 | C9 | 1.423459 |
| O3 | C8 | 1.390976 |
| O4 | C10 | 1.416556 |
| O4 | C8 | 1.399926 |
| N5 | C12 | 1.438023 |
| N5 | C20 | 1.336117 |
| N5 | N6 | 1.335829 |
| N6 | C22 | 1.308859 |
| N7 | C22 | 1.349198 |
| N7 | C20 | 1.310994 |
| C8 | C12 | 1.537433 |
| C8 | C13 | 1.526209 |
| C9 | C10 | 1.520555 |
| C9 | C11 | 1.513704 |
| C9 | H23 | 1.098415 |
| C10 | H24 | 1.096384 |
| C10 | H25 | 1.090637 |
| C11 | C14 | 1.524609 |
| C11 | H27 | 1.095307 |
| C11 | H26 | 1.093904 |
| C12 | H29 | 1.089499 |
| C12 | H28 | 1.088900 |
| C13 | C15 | 1.394635 |
| C13 | C16 | 1.391694 |
| C14 | C17 | 1.520511 |
| C14 | H30 | 1.094574 |
| C14 | H31 | 1.094008 |
| C15 | C18 | 1.387071 |
| C16 | C19 | 1.384680 |
| C16 | H32 | 1.080404 |
| C17 | H33 | 1.091815 |
| C17 | H34 | 1.091784 |
| C17 | H35 | 1.090809 |
| C18 | C21 | 1.383485 |
| C18 | H36 | 1.081167 |
| C19 | C21 | 1.383203 |
| C19 | H37 | 1.081037 |
| C20 | H38 | 1.079023 |
| C22 | H39 | 1.079216 |
Solvation input
| CPCM Dielectric | -0.02245215Eh |
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 | -1817.04501214 | Eh |
| Nuclear Repulsion | 2156.37955521 | Eh |
| Electronic Energy | -3973.42456735 | Eh |
| One Electron Energy | -6778.10416516 | Eh |
| Two Electron Energy | 2804.67959781 | Eh |
| Potential Energy | -3628.94156398 | Eh |
| Kinetic Energy | 1811.89655184 | Eh |
| Virial Ratio | 2.00284148 | |
| Dispersion correction | -0.021820343 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.06363 | 39.64678 | 0.58315 |
| y | -12.99946 | 12.01743 | -0.98203 |
| z | 11.25048 | -10.70413 | 0.54634 |
| μ [Debye] | 3.21809 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04501214 | Eh |
| Final Single Point Energy | -1817.06683249 | |
| CPCM Dielectric | -0.02245215 | Eh |
| Nuclear Repulsion | 2156.37955521 | Eh |
| Dispersion correction | -0.021820343 | Eh |
Report data
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