GENERAL INFO
| Title: | propiconazole_RR_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434827 |
| 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 | 1.733233 |
| Cl2 | C21 | 1.727808 |
| O3 | C9 | 1.426805 |
| O3 | C8 | 1.393794 |
| O4 | C10 | 1.418308 |
| O4 | C8 | 1.395151 |
| N5 | C20 | 1.334946 |
| N5 | C12 | 1.437579 |
| N5 | N6 | 1.332970 |
| N6 | C22 | 1.308208 |
| N7 | C20 | 1.309868 |
| N7 | C22 | 1.346984 |
| C8 | C12 | 1.534807 |
| C8 | C13 | 1.530925 |
| C9 | C11 | 1.517693 |
| C9 | H23 | 1.093684 |
| C9 | C10 | 1.537845 |
| C10 | H24 | 1.095790 |
| C10 | H25 | 1.089964 |
| C11 | H27 | 1.095746 |
| C11 | H26 | 1.095392 |
| C11 | C14 | 1.522014 |
| C12 | H28 | 1.087714 |
| C12 | H29 | 1.089909 |
| C13 | C15 | 1.393346 |
| C13 | C16 | 1.391550 |
| C14 | C17 | 1.520430 |
| C14 | H31 | 1.092057 |
| C14 | H30 | 1.094414 |
| C15 | C18 | 1.386428 |
| C16 | C19 | 1.384498 |
| C16 | H32 | 1.080718 |
| C17 | H33 | 1.091017 |
| C17 | H34 | 1.091887 |
| C17 | H35 | 1.091869 |
| C18 | C21 | 1.383825 |
| C18 | H36 | 1.081224 |
| C19 | H37 | 1.081178 |
| C19 | C21 | 1.382996 |
| C20 | H38 | 1.078842 |
| C22 | H39 | 1.078794 |
Solvation input
| CPCM Dielectric | -0.02511901Eh |
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 | -1817.04290263 | Eh |
| Nuclear Repulsion | 2236.12211055 | Eh |
| Electronic Energy | -4053.16501318 | Eh |
| One Electron Energy | -6937.85476041 | Eh |
| Two Electron Energy | 2884.68974723 | Eh |
| Potential Energy | -3628.96852686 | Eh |
| Kinetic Energy | 1811.92562423 | Eh |
| Virial Ratio | 2.00282422 | |
| Dispersion correction | -0.024087492 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.88390 | 24.86100 | -2.02290 |
| y | 8.35161 | -8.27241 | 0.07920 |
| z | -7.94135 | 7.48124 | -0.46012 |
| μ [Debye] | 5.27696 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04290263 | Eh |
| Final Single Point Energy | -1817.06699013 | |
| CPCM Dielectric | -0.02511901 | Eh |
| Nuclear Repulsion | 2236.12211055 | Eh |
| Dispersion correction | -0.024087492 | Eh |
Report data
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