GENERAL INFO
| Title: | propiconazole_RR_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434807 |
| 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 | 1.732917 |
| Cl2 | C21 | 1.727583 |
| O3 | C9 | 1.426591 |
| O3 | C8 | 1.396040 |
| O4 | C10 | 1.418418 |
| O4 | C8 | 1.398232 |
| N5 | C12 | 1.439746 |
| N5 | C20 | 1.336024 |
| N5 | N6 | 1.334288 |
| N6 | C22 | 1.307203 |
| N7 | C22 | 1.347544 |
| N7 | C20 | 1.309820 |
| C8 | C12 | 1.540198 |
| C8 | C13 | 1.527195 |
| C9 | H23 | 1.091756 |
| C9 | C10 | 1.519077 |
| C9 | C11 | 1.521289 |
| C10 | H25 | 1.094975 |
| C10 | H24 | 1.090700 |
| C11 | H27 | 1.095092 |
| C11 | C14 | 1.524932 |
| C11 | H26 | 1.094428 |
| C12 | H29 | 1.090073 |
| C12 | H28 | 1.088802 |
| C13 | C15 | 1.393928 |
| C13 | C16 | 1.392400 |
| C14 | H30 | 1.092078 |
| C14 | C17 | 1.521606 |
| C14 | H31 | 1.092488 |
| C15 | C18 | 1.387465 |
| C16 | H32 | 1.080358 |
| C16 | C19 | 1.384002 |
| C17 | H33 | 1.091044 |
| C17 | H35 | 1.091918 |
| C17 | H34 | 1.091168 |
| C18 | C21 | 1.383000 |
| C18 | H36 | 1.081233 |
| C19 | C21 | 1.383330 |
| C19 | H37 | 1.081062 |
| C20 | H38 | 1.078960 |
| C22 | H39 | 1.078970 |
Solvation input
| CPCM Dielectric | -0.02384129Eh |
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 | -1817.04125693 | Eh |
| Nuclear Repulsion | 2219.69295755 | Eh |
| Electronic Energy | -4036.73421449 | Eh |
| One Electron Energy | -6904.93017560 | Eh |
| Two Electron Energy | 2868.19596112 | Eh |
| Potential Energy | -3628.95789818 | Eh |
| Kinetic Energy | 1811.91664124 | Eh |
| Virial Ratio | 2.00282828 | |
| Dispersion correction | -0.023774813 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.59823 | 25.57134 | -2.02690 |
| y | 14.42605 | -14.30479 | 0.12126 |
| z | -8.80017 | 8.50177 | -0.29840 |
| μ [Debye] | 5.21661 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04125693 | Eh |
| Final Single Point Energy | -1817.06503175 | |
| CPCM Dielectric | -0.02384129 | Eh |
| Nuclear Repulsion | 2219.69295755 | Eh |
| Dispersion correction | -0.023774813 | Eh |
Report data
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