GENERAL INFO
| Title: | propiconazole_RR_CONF146_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207307 |
| 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 | 1.733302 |
| Cl2 | C21 | 1.727783 |
| O3 | C9 | 1.428500 |
| O3 | C8 | 1.396515 |
| O4 | C10 | 1.413663 |
| O4 | C8 | 1.391914 |
| N5 | C12 | 1.437602 |
| N5 | C20 | 1.335688 |
| N5 | N6 | 1.335069 |
| N6 | C22 | 1.306989 |
| N7 | C22 | 1.348748 |
| N7 | C20 | 1.310269 |
| C8 | C12 | 1.531911 |
| C8 | C13 | 1.529978 |
| C9 | C10 | 1.524845 |
| C9 | C11 | 1.514361 |
| C9 | H23 | 1.095374 |
| C10 | H24 | 1.097577 |
| C10 | H25 | 1.089004 |
| C11 | C14 | 1.525593 |
| C11 | H27 | 1.095533 |
| C11 | H26 | 1.094468 |
| C12 | H28 | 1.089096 |
| C12 | H29 | 1.088716 |
| C13 | C15 | 1.394124 |
| C13 | C16 | 1.391931 |
| C14 | C17 | 1.522047 |
| C14 | H30 | 1.093224 |
| C14 | H31 | 1.092724 |
| C15 | C18 | 1.387300 |
| C16 | C19 | 1.384196 |
| C16 | H32 | 1.080554 |
| C17 | H34 | 1.092071 |
| C17 | H33 | 1.091075 |
| C17 | H35 | 1.090803 |
| C18 | C21 | 1.383468 |
| C18 | H36 | 1.081130 |
| C19 | C21 | 1.383157 |
| C19 | H37 | 1.081036 |
| C20 | H38 | 1.078386 |
| C22 | H39 | 1.079017 |
Solvation input
| CPCM Dielectric | -0.02357902Eh |
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 | -1817.04445598 | Eh |
| Nuclear Repulsion | 2169.32780937 | Eh |
| Electronic Energy | -3986.37226535 | Eh |
| One Electron Energy | -6803.94056172 | Eh |
| Two Electron Energy | 2817.56829637 | Eh |
| Potential Energy | -3628.96325863 | Eh |
| Kinetic Energy | 1811.91880265 | Eh |
| Virial Ratio | 2.00282885 | |
| Dispersion correction | -0.022092064 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.03346 | 30.08929 | -0.94417 |
| y | 21.41995 | -22.62469 | -1.20474 |
| z | 9.58046 | -10.18908 | -0.60861 |
| μ [Debye] | 4.18685 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04445598 | Eh |
| Final Single Point Energy | -1817.06654804 | |
| CPCM Dielectric | -0.02357902 | Eh |
| Nuclear Repulsion | 2169.32780937 | Eh |
| Dispersion correction | -0.022092064 | Eh |
Report data
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