GENERAL INFO
| Title: | propiconazole_RS_CONF218_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206795 |
| 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 | 1.730746 |
| Cl2 | C21 | 1.726643 |
| O3 | C9 | 1.419480 |
| O3 | C8 | 1.383819 |
| O4 | C10 | 1.419677 |
| O4 | C8 | 1.403452 |
| N5 | C12 | 1.437083 |
| N5 | C20 | 1.335950 |
| N5 | N6 | 1.334186 |
| N6 | C22 | 1.307440 |
| N7 | C22 | 1.348228 |
| N7 | C20 | 1.310601 |
| C8 | C12 | 1.531664 |
| C8 | C13 | 1.529723 |
| C9 | C10 | 1.529432 |
| C9 | C11 | 1.517375 |
| C9 | H23 | 1.098089 |
| C10 | H24 | 1.093028 |
| C10 | H25 | 1.092027 |
| C11 | C14 | 1.524784 |
| C11 | H26 | 1.095200 |
| C11 | H27 | 1.093766 |
| C12 | H29 | 1.090014 |
| C12 | H28 | 1.087457 |
| C13 | C15 | 1.395035 |
| C13 | C16 | 1.391713 |
| C14 | C17 | 1.521859 |
| C14 | H31 | 1.093302 |
| C14 | H30 | 1.090979 |
| C15 | C18 | 1.386982 |
| C16 | C19 | 1.384675 |
| C16 | H32 | 1.080716 |
| C17 | H35 | 1.092097 |
| C17 | H33 | 1.092066 |
| C17 | H34 | 1.091066 |
| C18 | C21 | 1.383656 |
| C18 | H36 | 1.081324 |
| C19 | C21 | 1.383186 |
| C19 | H37 | 1.081142 |
| C20 | H38 | 1.078232 |
| C22 | H39 | 1.079017 |
Solvation input
| CPCM Dielectric | -0.02354257Eh |
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 | -1817.04391297 | Eh |
| Nuclear Repulsion | 2176.95320381 | Eh |
| Electronic Energy | -3993.99711678 | Eh |
| One Electron Energy | -6819.39672063 | Eh |
| Two Electron Energy | 2825.39960385 | Eh |
| Potential Energy | -3628.95526667 | Eh |
| Kinetic Energy | 1811.91135370 | Eh |
| Virial Ratio | 2.00283268 | |
| Dispersion correction | -0.022665871 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.43764 | 37.50890 | 1.07125 |
| y | -9.09644 | 8.63247 | -0.46397 |
| z | 12.55776 | -10.97968 | 1.57808 |
| μ [Debye] | 4.98943 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04391297 | Eh |
| Final Single Point Energy | -1817.06657884 | |
| CPCM Dielectric | -0.02354257 | Eh |
| Nuclear Repulsion | 2176.95320381 | Eh |
| Dispersion correction | -0.022665871 | Eh |
Report data
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