GENERAL INFO
| Title: | propiconazole_RS_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206735 |
| 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 | 1.731406 |
| Cl2 | C21 | 1.728241 |
| O3 | C9 | 1.426961 |
| O3 | C8 | 1.398693 |
| O4 | C10 | 1.415651 |
| O4 | C8 | 1.398382 |
| N5 | C12 | 1.439649 |
| N5 | C20 | 1.336035 |
| N5 | N6 | 1.335112 |
| N6 | C22 | 1.307615 |
| N7 | C22 | 1.348133 |
| N7 | C20 | 1.311140 |
| C8 | C12 | 1.541860 |
| C8 | C13 | 1.520888 |
| C9 | C10 | 1.520002 |
| C9 | C11 | 1.514016 |
| C9 | H23 | 1.097339 |
| C10 | H24 | 1.097727 |
| C10 | H25 | 1.089056 |
| C11 | C14 | 1.524704 |
| C11 | H27 | 1.095116 |
| C11 | H26 | 1.093766 |
| C12 | H28 | 1.091219 |
| C12 | H29 | 1.087199 |
| C13 | C15 | 1.392989 |
| C13 | C16 | 1.391591 |
| C14 | C17 | 1.520872 |
| C14 | H30 | 1.094509 |
| C14 | H31 | 1.093993 |
| C15 | C18 | 1.386423 |
| C16 | C19 | 1.384408 |
| C16 | H32 | 1.080146 |
| C17 | H34 | 1.091830 |
| C17 | H35 | 1.091755 |
| C17 | H33 | 1.090694 |
| C18 | C21 | 1.383345 |
| C18 | H36 | 1.081130 |
| C19 | C21 | 1.382635 |
| C19 | H37 | 1.081039 |
| C20 | H38 | 1.078494 |
| C22 | H39 | 1.079097 |
Solvation input
| CPCM Dielectric | -0.02490922Eh |
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 | -1817.04408064 | Eh |
| Nuclear Repulsion | 2164.33560546 | Eh |
| Electronic Energy | -3981.37968609 | Eh |
| One Electron Energy | -6794.46594556 | Eh |
| Two Electron Energy | 2813.08625947 | Eh |
| Potential Energy | -3628.95240679 | Eh |
| Kinetic Energy | 1811.90832615 | Eh |
| Virial Ratio | 2.00283444 | |
| Dispersion correction | -0.021658095 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.80447 | 37.91417 | -1.89031 |
| y | -19.04950 | 17.50037 | -1.54913 |
| z | 18.35169 | -16.82603 | 1.52566 |
| μ [Debye] | 7.32315 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04408064 | Eh |
| Final Single Point Energy | -1817.06573873 | |
| CPCM Dielectric | -0.02490922 | Eh |
| Nuclear Repulsion | 2164.33560546 | Eh |
| Dispersion correction | -0.021658095 | Eh |
Report data
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