GENERAL INFO
| Title: | propiconazole_RR_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434856 |
| 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 | 1.732489 |
| Cl2 | C21 | 1.728759 |
| O3 | C9 | 1.426594 |
| O3 | C8 | 1.392139 |
| O4 | C10 | 1.417892 |
| O4 | C8 | 1.397134 |
| N5 | C12 | 1.439429 |
| N5 | N6 | 1.335252 |
| N5 | C20 | 1.337173 |
| N6 | C22 | 1.307605 |
| N7 | C22 | 1.348752 |
| N7 | C20 | 1.310484 |
| C8 | C12 | 1.532614 |
| C8 | C13 | 1.529277 |
| C9 | H23 | 1.093763 |
| C9 | C10 | 1.538119 |
| C9 | C11 | 1.517948 |
| C10 | H24 | 1.095611 |
| C10 | H25 | 1.089816 |
| C11 | H27 | 1.095650 |
| C11 | H26 | 1.095360 |
| C11 | C14 | 1.522609 |
| C12 | H29 | 1.090408 |
| C12 | H28 | 1.087306 |
| C13 | C15 | 1.393275 |
| C13 | C16 | 1.390932 |
| C14 | C17 | 1.521142 |
| C14 | H31 | 1.092131 |
| C14 | H30 | 1.094578 |
| C15 | C18 | 1.385912 |
| C16 | C19 | 1.384770 |
| C16 | H32 | 1.081025 |
| C17 | H34 | 1.090938 |
| C17 | H35 | 1.092033 |
| C17 | H33 | 1.092051 |
| C18 | C21 | 1.383948 |
| C18 | H36 | 1.081222 |
| C19 | H37 | 1.081055 |
| C19 | C21 | 1.382403 |
| C20 | H38 | 1.078576 |
| C22 | H39 | 1.079011 |
Solvation input
| CPCM Dielectric | -0.02349500Eh |
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 | -1817.04380941 | Eh |
| Nuclear Repulsion | 2227.73307095 | Eh |
| Electronic Energy | -4044.77688036 | Eh |
| One Electron Energy | -6921.23853104 | Eh |
| Two Electron Energy | 2876.46165067 | Eh |
| Potential Energy | -3628.94915920 | Eh |
| Kinetic Energy | 1811.90534979 | Eh |
| Virial Ratio | 2.00283594 | |
| Dispersion correction | -0.023799698 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.85863 | 24.77421 | -2.08442 |
| y | 10.07939 | -9.45219 | 0.62720 |
| z | -9.34054 | 8.19706 | -1.14348 |
| μ [Debye] | 6.24978 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04380941 | Eh |
| Final Single Point Energy | -1817.06760911 | |
| CPCM Dielectric | -0.023495 | Eh |
| Nuclear Repulsion | 2227.73307095 | Eh |
| Dispersion correction | -0.023799698 | Eh |
Report data
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