GENERAL INFO
| Title: | propiconazole_RR_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207284 |
| 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 | 1.728399 |
| Cl2 | C21 | 1.728266 |
| O3 | C9 | 1.427631 |
| O3 | C8 | 1.391618 |
| O4 | C10 | 1.416440 |
| O4 | C8 | 1.397608 |
| N5 | C12 | 1.436837 |
| N5 | C20 | 1.335914 |
| N5 | N6 | 1.334947 |
| N6 | C22 | 1.307584 |
| N7 | C22 | 1.348147 |
| N7 | C20 | 1.309280 |
| C8 | C12 | 1.532865 |
| C8 | C13 | 1.531070 |
| C9 | C10 | 1.535799 |
| C9 | C11 | 1.517548 |
| C9 | H23 | 1.094751 |
| C10 | H24 | 1.096794 |
| C10 | H25 | 1.089186 |
| C11 | C14 | 1.524679 |
| C11 | H27 | 1.094803 |
| C11 | H26 | 1.093229 |
| C12 | H28 | 1.090654 |
| C12 | H29 | 1.088900 |
| C13 | C15 | 1.394091 |
| C13 | C16 | 1.393418 |
| C14 | C17 | 1.520639 |
| C14 | H30 | 1.094772 |
| C14 | H31 | 1.094247 |
| C15 | C18 | 1.388718 |
| C16 | C19 | 1.382975 |
| C16 | H32 | 1.081310 |
| C17 | H33 | 1.091505 |
| C17 | H35 | 1.091501 |
| C17 | H34 | 1.090759 |
| C18 | C21 | 1.382039 |
| C18 | H36 | 1.080812 |
| C19 | C21 | 1.383383 |
| C19 | H37 | 1.080720 |
| C20 | H38 | 1.077805 |
| C22 | H39 | 1.078520 |
Solvation input
| CPCM Dielectric | -0.02464774Eh |
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 | -1817.04166803 | Eh |
| Nuclear Repulsion | 2223.74036981 | Eh |
| Electronic Energy | -4040.78203785 | Eh |
| One Electron Energy | -6913.47308747 | Eh |
| Two Electron Energy | 2872.69104962 | Eh |
| Potential Energy | -3628.96109347 | Eh |
| Kinetic Energy | 1811.91942543 | Eh |
| Virial Ratio | 2.00282697 | |
| Dispersion correction | -0.023169390 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.97178 | 29.78134 | -2.19044 |
| y | 10.88439 | -10.42954 | 0.45484 |
| z | -4.78040 | 3.11223 | -1.66817 |
| μ [Debye] | 7.09325 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04166803 | Eh |
| Final Single Point Energy | -1817.06483742 | |
| CPCM Dielectric | -0.02464774 | Eh |
| Nuclear Repulsion | 2223.74036981 | Eh |
| Dispersion correction | -0.023169390 | Eh |
Report data
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