GENERAL INFO
| Title: | propiconazole_RR_CONF152_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207303 |
| 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 | 1.733195 |
| Cl2 | C21 | 1.727776 |
| O3 | C9 | 1.428911 |
| O3 | C8 | 1.396057 |
| O4 | C10 | 1.413695 |
| O4 | C8 | 1.391510 |
| N5 | C12 | 1.437367 |
| N5 | C20 | 1.335486 |
| N5 | N6 | 1.335021 |
| N6 | C22 | 1.306992 |
| N7 | C22 | 1.348700 |
| N7 | C20 | 1.310297 |
| C8 | C12 | 1.531007 |
| C8 | C13 | 1.530393 |
| C9 | C10 | 1.526459 |
| C9 | C11 | 1.514667 |
| C9 | H23 | 1.094947 |
| C10 | H24 | 1.097586 |
| C10 | H25 | 1.089014 |
| C11 | C14 | 1.525570 |
| C11 | H27 | 1.095627 |
| C11 | H26 | 1.094526 |
| C12 | H28 | 1.089133 |
| C12 | H29 | 1.088752 |
| C13 | C15 | 1.394020 |
| C13 | C16 | 1.392029 |
| C14 | C17 | 1.522100 |
| C14 | H30 | 1.093258 |
| C14 | H31 | 1.092721 |
| C15 | C18 | 1.387431 |
| C16 | C19 | 1.384081 |
| C16 | H32 | 1.080680 |
| C17 | H35 | 1.092053 |
| C17 | H34 | 1.091124 |
| C17 | H33 | 1.090805 |
| C18 | C21 | 1.383401 |
| C18 | H36 | 1.081110 |
| C19 | C21 | 1.383268 |
| C19 | H37 | 1.081025 |
| C20 | H38 | 1.078408 |
| C22 | H39 | 1.079002 |
Solvation input
| CPCM Dielectric | -0.02384622Eh |
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 | -1817.04440138 | Eh |
| Nuclear Repulsion | 2169.51236832 | Eh |
| Electronic Energy | -3986.55676970 | Eh |
| One Electron Energy | -6804.29728008 | Eh |
| Two Electron Energy | 2817.74051038 | Eh |
| Potential Energy | -3628.96421924 | Eh |
| Kinetic Energy | 1811.91981786 | Eh |
| Virial Ratio | 2.00282826 | |
| Dispersion correction | -0.022084820 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.83116 | 29.87048 | -0.96068 |
| y | 20.93561 | -22.17598 | -1.24036 |
| z | 9.57250 | -10.18308 | -0.61058 |
| μ [Debye] | 4.27915 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04440138 | Eh |
| Final Single Point Energy | -1817.0664862 | |
| CPCM Dielectric | -0.02384622 | Eh |
| Nuclear Repulsion | 2169.51236832 | Eh |
| Dispersion correction | -0.022084820 | Eh |
Report data
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