GENERAL INFO
| Title: | propiconazole_RS_CONF157_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206822 |
| 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 | 1.729476 |
| Cl2 | C21 | 1.728316 |
| O3 | C9 | 1.429413 |
| O3 | C8 | 1.396676 |
| O4 | C10 | 1.415712 |
| O4 | C8 | 1.388027 |
| N5 | C12 | 1.437573 |
| N5 | C20 | 1.335669 |
| N5 | N6 | 1.334842 |
| N6 | C22 | 1.307870 |
| N7 | C22 | 1.347853 |
| N7 | C20 | 1.309735 |
| C8 | C13 | 1.532393 |
| C8 | C12 | 1.531049 |
| C9 | C10 | 1.538261 |
| C9 | C11 | 1.516000 |
| C9 | H23 | 1.094811 |
| C10 | H25 | 1.094719 |
| C10 | H24 | 1.090469 |
| C11 | C14 | 1.525895 |
| C11 | H26 | 1.094858 |
| C11 | H27 | 1.094708 |
| C12 | H28 | 1.090392 |
| C12 | H29 | 1.089035 |
| C13 | C16 | 1.393720 |
| C13 | C15 | 1.393575 |
| C14 | C17 | 1.522114 |
| C14 | H31 | 1.092955 |
| C14 | H30 | 1.092924 |
| C15 | C18 | 1.388966 |
| C16 | C19 | 1.383002 |
| C16 | H32 | 1.081326 |
| C17 | H34 | 1.092232 |
| C17 | H33 | 1.091321 |
| C17 | H35 | 1.090956 |
| C18 | C21 | 1.382044 |
| C18 | H36 | 1.081227 |
| C19 | C21 | 1.383640 |
| C19 | H37 | 1.081028 |
| C20 | H38 | 1.078583 |
| C22 | H39 | 1.079005 |
Solvation input
| CPCM Dielectric | -0.02452447Eh |
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 | -1817.04157289 | Eh |
| Nuclear Repulsion | 2204.42397295 | Eh |
| Electronic Energy | -4021.46554584 | Eh |
| One Electron Energy | -6874.77443684 | Eh |
| Two Electron Energy | 2853.30889101 | Eh |
| Potential Energy | -3628.95727676 | Eh |
| Kinetic Energy | 1811.91570387 | Eh |
| Virial Ratio | 2.00282898 | |
| Dispersion correction | -0.022653891 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.18474 | 29.03783 | -1.14690 |
| y | -28.45109 | 26.12397 | -2.32713 |
| z | 10.09126 | -9.01627 | 1.07499 |
| μ [Debye] | 7.13811 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04157289 | Eh |
| Final Single Point Energy | -1817.06422678 | |
| CPCM Dielectric | -0.02452447 | Eh |
| Nuclear Repulsion | 2204.42397295 | Eh |
| Dispersion correction | -0.022653891 | Eh |
Report data
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