GENERAL INFO
| Title: | propiconazole_RR_CONF97_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207219 |
| 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 | 1.732520 |
| Cl2 | C21 | 1.727385 |
| O3 | C9 | 1.426363 |
| O3 | C8 | 1.396980 |
| O4 | C10 | 1.414259 |
| O4 | C8 | 1.396874 |
| N5 | C12 | 1.438156 |
| N5 | C20 | 1.336211 |
| N5 | N6 | 1.335060 |
| N6 | C22 | 1.307664 |
| N7 | C22 | 1.348627 |
| N7 | C20 | 1.310581 |
| C8 | C12 | 1.535427 |
| C8 | C13 | 1.526912 |
| C9 | C10 | 1.517332 |
| C9 | C11 | 1.513930 |
| C9 | H23 | 1.098314 |
| C10 | H24 | 1.097690 |
| C10 | H25 | 1.089296 |
| C11 | C14 | 1.525634 |
| C11 | H27 | 1.094899 |
| C11 | H26 | 1.094706 |
| C12 | H28 | 1.088724 |
| C12 | H29 | 1.088616 |
| C13 | C15 | 1.394466 |
| C13 | C16 | 1.391914 |
| C14 | C17 | 1.522175 |
| C14 | H31 | 1.094519 |
| C14 | H30 | 1.093164 |
| C15 | C18 | 1.387125 |
| C16 | C19 | 1.384337 |
| C16 | H32 | 1.080368 |
| C17 | H34 | 1.092115 |
| C17 | H33 | 1.091287 |
| C17 | H35 | 1.089814 |
| C18 | C21 | 1.383402 |
| C18 | H36 | 1.081169 |
| C19 | C21 | 1.383169 |
| C19 | H37 | 1.081159 |
| C20 | H38 | 1.078405 |
| C22 | H39 | 1.079085 |
Solvation input
| CPCM Dielectric | -0.02173920Eh |
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 | -1817.04352482 | Eh |
| Nuclear Repulsion | 2176.12240423 | Eh |
| Electronic Energy | -3993.16592904 | Eh |
| One Electron Energy | -6817.52978864 | Eh |
| Two Electron Energy | 2824.36385960 | Eh |
| Potential Energy | -3628.95706184 | Eh |
| Kinetic Energy | 1811.91353702 | Eh |
| Virial Ratio | 2.00283125 | |
| Dispersion correction | -0.022583895 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.07864 | 29.22745 | -0.85120 |
| y | 22.72809 | -23.55235 | -0.82426 |
| z | 9.00804 | -9.71055 | -0.70251 |
| μ [Debye] | 3.50129 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04352482 | Eh |
| Final Single Point Energy | -1817.06610871 | |
| CPCM Dielectric | -0.0217392 | Eh |
| Nuclear Repulsion | 2176.12240423 | Eh |
| Dispersion correction | -0.022583895 | Eh |
Report data
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