GENERAL INFO
| Title: | propiconazole_RR_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434838 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.731367 |
| Cl2 | C21 | 1.728789 |
| O3 | C8 | 1.395750 |
| O3 | C9 | 1.423873 |
| O4 | C10 | 1.419103 |
| O4 | C8 | 1.402047 |
| N5 | N6 | 1.334943 |
| N5 | C12 | 1.438655 |
| N5 | C20 | 1.336569 |
| N6 | C22 | 1.307650 |
| N7 | C22 | 1.348553 |
| N7 | C20 | 1.310995 |
| C8 | C12 | 1.539550 |
| C8 | C13 | 1.525399 |
| C9 | H23 | 1.092901 |
| C9 | C10 | 1.520728 |
| C9 | C11 | 1.522058 |
| C10 | H25 | 1.094826 |
| C10 | H24 | 1.090630 |
| C11 | H27 | 1.095153 |
| C11 | H26 | 1.093942 |
| C11 | C14 | 1.524240 |
| C12 | H29 | 1.090644 |
| C12 | H28 | 1.087442 |
| C13 | C15 | 1.392883 |
| C13 | C16 | 1.391566 |
| C14 | H31 | 1.094335 |
| C14 | C17 | 1.521145 |
| C14 | H30 | 1.094190 |
| C15 | C18 | 1.386588 |
| C16 | H32 | 1.080193 |
| C16 | C19 | 1.384303 |
| C17 | H34 | 1.090850 |
| C17 | H35 | 1.091799 |
| C17 | H33 | 1.091859 |
| C18 | C21 | 1.383337 |
| C18 | H36 | 1.081173 |
| C19 | C21 | 1.382719 |
| C19 | H37 | 1.081147 |
| C20 | H38 | 1.078588 |
| C22 | H39 | 1.079134 |
Solvation input
| CPCM Dielectric | -0.02431145Eh |
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 | -1817.04309499 | Eh |
| Nuclear Repulsion | 2201.69141818 | Eh |
| Electronic Energy | -4018.73451317 | Eh |
| One Electron Energy | -6869.28257124 | Eh |
| Two Electron Energy | 2850.54805806 | Eh |
| Potential Energy | -3628.94770129 | Eh |
| Kinetic Energy | 1811.90460629 | Eh |
| Virial Ratio | 2.00283596 | |
| Dispersion correction | -0.022750712 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.08433 | 28.59660 | -2.48774 |
| y | 12.90475 | -11.90186 | 1.00289 |
| z | -15.47785 | 14.69235 | -0.78550 |
| μ [Debye] | 7.10415 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04309499 | Eh |
| Final Single Point Energy | -1817.0658457 | |
| CPCM Dielectric | -0.02431145 | Eh |
| Nuclear Repulsion | 2201.69141818 | Eh |
| Dispersion correction | -0.022750712 | Eh |
Report data
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