GENERAL INFO
| Title: | propiconazole_RS_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206712 |
| 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 | 1.731729 |
| Cl2 | C21 | 1.728137 |
| O3 | C9 | 1.430284 |
| O3 | C8 | 1.401321 |
| O4 | C10 | 1.416466 |
| O4 | C8 | 1.391088 |
| N5 | C12 | 1.439799 |
| N5 | C20 | 1.335332 |
| N5 | N6 | 1.334345 |
| N6 | C22 | 1.307015 |
| N7 | C22 | 1.347946 |
| N7 | C20 | 1.311033 |
| C8 | C12 | 1.534525 |
| C8 | C13 | 1.528616 |
| C9 | C10 | 1.524610 |
| C9 | C11 | 1.519530 |
| C9 | H23 | 1.094101 |
| C10 | H25 | 1.095695 |
| C10 | H24 | 1.089737 |
| C11 | C14 | 1.523875 |
| C11 | H27 | 1.096347 |
| C11 | H26 | 1.094712 |
| C12 | H29 | 1.090207 |
| C12 | H28 | 1.086930 |
| C13 | C15 | 1.393620 |
| C13 | C16 | 1.391016 |
| C14 | C17 | 1.520664 |
| C14 | H30 | 1.094354 |
| C14 | H31 | 1.094271 |
| C15 | C18 | 1.386079 |
| C16 | C19 | 1.384720 |
| C16 | H32 | 1.080450 |
| C17 | H35 | 1.091799 |
| C17 | H34 | 1.091711 |
| C17 | H33 | 1.090813 |
| C18 | C21 | 1.383679 |
| C18 | H36 | 1.081104 |
| C19 | C21 | 1.382676 |
| C19 | H37 | 1.081156 |
| C20 | H38 | 1.078404 |
| C22 | H39 | 1.078949 |
Solvation input
| CPCM Dielectric | -0.02359214Eh |
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 | -1817.04401808 | Eh |
| Nuclear Repulsion | 2176.93179925 | Eh |
| Electronic Energy | -3993.97581733 | Eh |
| One Electron Energy | -6819.53074680 | Eh |
| Two Electron Energy | 2825.55492948 | Eh |
| Potential Energy | -3628.96337150 | Eh |
| Kinetic Energy | 1811.91935343 | Eh |
| Virial Ratio | 2.00282831 | |
| Dispersion correction | -0.022145859 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.63453 | 38.41862 | -1.21591 |
| y | -23.93074 | 21.99102 | -1.93971 |
| z | 12.10258 | -10.69354 | 1.40904 |
| μ [Debye] | 6.83281 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04401808 | Eh |
| Final Single Point Energy | -1817.06616393 | |
| CPCM Dielectric | -0.02359214 | Eh |
| Nuclear Repulsion | 2176.93179925 | Eh |
| Dispersion correction | -0.022145859 | Eh |
Report data
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