GENERAL INFO
| Title: | propiconazole_RS_CONF87_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206714 |
| 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 | 1.729533 |
| Cl2 | C21 | 1.728557 |
| O3 | C9 | 1.428793 |
| O3 | C8 | 1.397860 |
| O4 | C10 | 1.416164 |
| O4 | C8 | 1.387892 |
| N5 | C12 | 1.437610 |
| N5 | C20 | 1.336135 |
| N5 | N6 | 1.335070 |
| N6 | C22 | 1.307829 |
| N7 | C22 | 1.348295 |
| N7 | C20 | 1.309446 |
| C8 | C13 | 1.531743 |
| C8 | C12 | 1.530970 |
| C9 | C10 | 1.539826 |
| C9 | C11 | 1.516651 |
| C9 | H23 | 1.095875 |
| C10 | H25 | 1.094573 |
| C10 | H24 | 1.090649 |
| C11 | C14 | 1.524088 |
| C11 | H27 | 1.095364 |
| C11 | H26 | 1.094259 |
| C12 | H28 | 1.090458 |
| C12 | H29 | 1.089081 |
| C13 | C16 | 1.393704 |
| C13 | C15 | 1.393661 |
| C14 | C17 | 1.520790 |
| C14 | H30 | 1.094449 |
| C14 | H31 | 1.094141 |
| C15 | C18 | 1.388788 |
| C16 | C19 | 1.382929 |
| C16 | H32 | 1.081230 |
| C17 | H35 | 1.091758 |
| C17 | H34 | 1.091723 |
| C17 | H33 | 1.090792 |
| C18 | C21 | 1.382068 |
| C18 | H36 | 1.081167 |
| C19 | C21 | 1.383526 |
| C19 | H37 | 1.080989 |
| C20 | H38 | 1.078630 |
| C22 | H39 | 1.079037 |
Solvation input
| CPCM Dielectric | -0.02497256Eh |
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 | -1817.04265322 | Eh |
| Nuclear Repulsion | 2184.37184417 | Eh |
| Electronic Energy | -4001.41449739 | Eh |
| One Electron Energy | -6834.61810776 | Eh |
| Two Electron Energy | 2833.20361037 | Eh |
| Potential Energy | -3628.95239592 | Eh |
| Kinetic Energy | 1811.90974270 | Eh |
| Virial Ratio | 2.00283287 | |
| Dispersion correction | -0.022040100 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.85385 | 32.78924 | -1.06460 |
| y | -29.03301 | 26.54222 | -2.49079 |
| z | 10.99478 | -10.29020 | 0.70458 |
| μ [Debye] | 7.11424 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04265322 | Eh |
| Final Single Point Energy | -1817.06469332 | |
| CPCM Dielectric | -0.02497256 | Eh |
| Nuclear Repulsion | 2184.37184417 | Eh |
| Dispersion correction | -0.022040100 | Eh |
Report data
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