GENERAL INFO
| Title: | propiconazole_RS_CONF164_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206817 |
| 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 | 1.732771 |
| Cl2 | C21 | 1.727922 |
| O3 | C9 | 1.429502 |
| O3 | C8 | 1.400423 |
| O4 | C10 | 1.417956 |
| O4 | C8 | 1.391935 |
| N5 | C12 | 1.439100 |
| N5 | C20 | 1.336184 |
| N5 | N6 | 1.334401 |
| N6 | C22 | 1.307805 |
| N7 | C22 | 1.347715 |
| N7 | C20 | 1.310088 |
| C8 | C12 | 1.535908 |
| C8 | C13 | 1.529162 |
| C9 | C10 | 1.522123 |
| C9 | C11 | 1.520244 |
| C9 | H23 | 1.093774 |
| C10 | H25 | 1.095745 |
| C10 | H24 | 1.089593 |
| C11 | C14 | 1.523969 |
| C11 | H27 | 1.095670 |
| C11 | H26 | 1.094103 |
| C12 | H28 | 1.090123 |
| C12 | H29 | 1.088767 |
| C13 | C15 | 1.393834 |
| C13 | C16 | 1.391971 |
| C14 | C17 | 1.520812 |
| C14 | H30 | 1.094204 |
| C14 | H31 | 1.094138 |
| C15 | C18 | 1.387100 |
| C16 | C19 | 1.384450 |
| C16 | H32 | 1.081032 |
| C17 | H34 | 1.091772 |
| C17 | H35 | 1.091737 |
| C17 | H33 | 1.090759 |
| C18 | C21 | 1.383408 |
| C18 | H36 | 1.081126 |
| C19 | C21 | 1.383130 |
| C19 | H37 | 1.080972 |
| C20 | H38 | 1.079257 |
| C22 | H39 | 1.078990 |
Solvation input
| CPCM Dielectric | -0.02512041Eh |
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 | -1817.04352635 | Eh |
| Nuclear Repulsion | 2167.90599878 | Eh |
| Electronic Energy | -3984.94952514 | Eh |
| One Electron Energy | -6801.32953017 | Eh |
| Two Electron Energy | 2816.38000504 | Eh |
| Potential Energy | -3628.95142256 | Eh |
| Kinetic Energy | 1811.90789620 | Eh |
| Virial Ratio | 2.00283438 | |
| Dispersion correction | -0.021836159 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.28665 | 37.84110 | -0.44555 |
| y | -19.48859 | 17.68371 | -1.80487 |
| z | 15.12390 | -14.32849 | 0.79541 |
| μ [Debye] | 5.13969 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04352635 | Eh |
| Final Single Point Energy | -1817.06536251 | |
| CPCM Dielectric | -0.02512041 | Eh |
| Nuclear Repulsion | 2167.90599878 | Eh |
| Dispersion correction | -0.021836159 | Eh |
Report data
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