GENERAL INFO
| Title: | propiconazole_RR_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207333 |
| 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 | 1.732046 |
| Cl2 | C21 | 1.728330 |
| O3 | C9 | 1.425592 |
| O3 | C8 | 1.394587 |
| O4 | C10 | 1.419595 |
| O4 | C8 | 1.402753 |
| N5 | C12 | 1.439612 |
| N5 | C20 | 1.336180 |
| N5 | N6 | 1.334979 |
| N6 | C22 | 1.307269 |
| N7 | C22 | 1.348316 |
| N7 | C20 | 1.310773 |
| C8 | C12 | 1.538563 |
| C8 | C13 | 1.526251 |
| C9 | C11 | 1.521437 |
| C9 | C10 | 1.520152 |
| C9 | H23 | 1.091679 |
| C10 | H25 | 1.094484 |
| C10 | H24 | 1.090839 |
| C11 | C14 | 1.525012 |
| C11 | H27 | 1.095056 |
| C11 | H26 | 1.094391 |
| C12 | H29 | 1.090741 |
| C12 | H28 | 1.087218 |
| C13 | C15 | 1.392880 |
| C13 | C16 | 1.391435 |
| C14 | C17 | 1.522385 |
| C14 | H31 | 1.092902 |
| C14 | H30 | 1.092477 |
| C15 | C18 | 1.386470 |
| C16 | C19 | 1.384238 |
| C16 | H32 | 1.080217 |
| C17 | H35 | 1.092220 |
| C17 | H34 | 1.091075 |
| C17 | H33 | 1.090851 |
| C18 | C21 | 1.383370 |
| C18 | H36 | 1.081219 |
| C19 | C21 | 1.382833 |
| C19 | H37 | 1.081112 |
| C20 | H38 | 1.078347 |
| C22 | H39 | 1.078999 |
Solvation input
| CPCM Dielectric | -0.02374338Eh |
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 | -1817.04225224 | Eh |
| Nuclear Repulsion | 2230.70428991 | Eh |
| Electronic Energy | -4047.74654214 | Eh |
| One Electron Energy | -6927.34635423 | Eh |
| Two Electron Energy | 2879.59981209 | Eh |
| Potential Energy | -3628.95463950 | Eh |
| Kinetic Energy | 1811.91238726 | Eh |
| Virial Ratio | 2.00283119 | |
| Dispersion correction | -0.024062532 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.95720 | 25.66141 | -2.29579 |
| y | 13.95766 | -13.01911 | 0.93854 |
| z | -10.50164 | 9.42052 | -1.08112 |
| μ [Debye] | 6.87711 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04225224 | Eh |
| Final Single Point Energy | -1817.06631477 | |
| CPCM Dielectric | -0.02374338 | Eh |
| Nuclear Repulsion | 2230.70428991 | Eh |
| Dispersion correction | -0.024062532 | Eh |
Report data
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