GENERAL INFO
| Title: | propiconazole_RS_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206722 |
| 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 | 1.731677 |
| Cl2 | C21 | 1.728528 |
| O3 | C9 | 1.425627 |
| O3 | C8 | 1.391722 |
| O4 | C10 | 1.419988 |
| O4 | C8 | 1.398629 |
| N5 | C12 | 1.439747 |
| N5 | C20 | 1.336071 |
| N5 | N6 | 1.334863 |
| N6 | C22 | 1.307378 |
| N7 | C22 | 1.348108 |
| N7 | C20 | 1.310836 |
| C8 | C12 | 1.533978 |
| C8 | C13 | 1.528941 |
| C9 | C10 | 1.528828 |
| C9 | C11 | 1.514130 |
| C9 | H23 | 1.096989 |
| C10 | H24 | 1.094531 |
| C10 | H25 | 1.091725 |
| C11 | C14 | 1.527001 |
| C11 | H26 | 1.094008 |
| C11 | H27 | 1.093999 |
| C12 | H29 | 1.090337 |
| C12 | H28 | 1.087269 |
| C13 | C15 | 1.392843 |
| C13 | C16 | 1.391313 |
| C14 | C17 | 1.522414 |
| C14 | H31 | 1.094442 |
| C14 | H30 | 1.092327 |
| C15 | C18 | 1.386448 |
| C16 | C19 | 1.384386 |
| C16 | H32 | 1.081047 |
| C17 | H33 | 1.091885 |
| C17 | H34 | 1.091246 |
| C17 | H35 | 1.090761 |
| C18 | C21 | 1.383489 |
| C18 | H36 | 1.081137 |
| C19 | C21 | 1.382823 |
| C19 | H37 | 1.081001 |
| C20 | H38 | 1.078570 |
| C22 | H39 | 1.079079 |
Solvation input
| CPCM Dielectric | -0.02374045Eh |
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 | -1817.04309902 | Eh |
| Nuclear Repulsion | 2189.30951421 | Eh |
| Electronic Energy | -4006.35261324 | Eh |
| One Electron Energy | -6844.26439428 | Eh |
| Two Electron Energy | 2837.91178104 | Eh |
| Potential Energy | -3628.95230558 | Eh |
| Kinetic Energy | 1811.90920655 | Eh |
| Virial Ratio | 2.00283342 | |
| Dispersion correction | -0.022369315 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.76222 | 31.33183 | -1.43040 |
| y | -24.96006 | 23.20303 | -1.75702 |
| z | 11.77022 | -10.33566 | 1.43456 |
| μ [Debye] | 6.81616 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04309902 | Eh |
| Final Single Point Energy | -1817.06546834 | |
| CPCM Dielectric | -0.02374045 | Eh |
| Nuclear Repulsion | 2189.30951421 | Eh |
| Dispersion correction | -0.022369315 | Eh |
Report data
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