GENERAL INFO
| Title: | propiconazole_RS_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206806 |
| 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 | 1.732847 |
| Cl2 | C21 | 1.727801 |
| O3 | C9 | 1.421204 |
| O3 | C8 | 1.386933 |
| O4 | C10 | 1.417042 |
| O4 | C8 | 1.401468 |
| N5 | C12 | 1.437331 |
| N5 | N6 | 1.335410 |
| N5 | C20 | 1.335334 |
| N6 | C22 | 1.307993 |
| N7 | C22 | 1.348549 |
| N7 | C20 | 1.310482 |
| C8 | C12 | 1.536287 |
| C8 | C13 | 1.527025 |
| C9 | C10 | 1.521492 |
| C9 | C11 | 1.511727 |
| C9 | H23 | 1.098449 |
| C10 | H24 | 1.095338 |
| C10 | H25 | 1.090816 |
| C11 | C14 | 1.523482 |
| C11 | H26 | 1.095209 |
| C11 | H27 | 1.094707 |
| C12 | H28 | 1.088941 |
| C12 | H29 | 1.088766 |
| C13 | C15 | 1.394467 |
| C13 | C16 | 1.391727 |
| C14 | C17 | 1.520267 |
| C14 | H30 | 1.093528 |
| C14 | H31 | 1.092426 |
| C15 | C18 | 1.387031 |
| C16 | C19 | 1.384366 |
| C16 | H32 | 1.080533 |
| C17 | H35 | 1.091225 |
| C17 | H33 | 1.091152 |
| C17 | H34 | 1.090746 |
| C18 | C21 | 1.383363 |
| C18 | H36 | 1.081183 |
| C19 | C21 | 1.383111 |
| C19 | H37 | 1.081100 |
| C20 | H38 | 1.078495 |
| C22 | H39 | 1.079075 |
Solvation input
| CPCM Dielectric | -0.02255755Eh |
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 | -1817.04533711 | Eh |
| Nuclear Repulsion | 2172.30019753 | Eh |
| Electronic Energy | -3989.34553464 | Eh |
| One Electron Energy | -6809.91227511 | Eh |
| Two Electron Energy | 2820.56674047 | Eh |
| Potential Energy | -3628.97089768 | Eh |
| Kinetic Energy | 1811.92556057 | Eh |
| Virial Ratio | 2.00282560 | |
| Dispersion correction | -0.022171104 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.61209 | 35.37404 | 0.76195 |
| y | -9.55968 | 8.65832 | -0.90135 |
| z | 10.24266 | -9.58521 | 0.65745 |
| μ [Debye] | 3.43401 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04533711 | Eh |
| Final Single Point Energy | -1817.06750821 | |
| CPCM Dielectric | -0.02255755 | Eh |
| Nuclear Repulsion | 2172.30019753 | Eh |
| Dispersion correction | -0.022171104 | Eh |
Report data
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