GENERAL INFO
| Title: | propiconazole_RR_CONF51_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434812 |
| 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 | 1.731016 |
| Cl2 | C21 | 1.727556 |
| O3 | C9 | 1.424911 |
| O3 | C8 | 1.389158 |
| O4 | C8 | 1.396362 |
| O4 | C10 | 1.416843 |
| N5 | N6 | 1.332036 |
| N5 | C20 | 1.335325 |
| N5 | C12 | 1.438484 |
| N6 | C22 | 1.306925 |
| N7 | C22 | 1.347210 |
| N7 | C20 | 1.310851 |
| C8 | C13 | 1.529589 |
| C8 | C12 | 1.530390 |
| C9 | H23 | 1.093538 |
| C9 | C11 | 1.518344 |
| C9 | C10 | 1.537009 |
| C10 | H25 | 1.090059 |
| C10 | H24 | 1.095203 |
| C11 | C14 | 1.521995 |
| C11 | H27 | 1.095703 |
| C11 | H26 | 1.095408 |
| C12 | H28 | 1.090168 |
| C12 | H29 | 1.087089 |
| C13 | C15 | 1.394499 |
| C13 | C16 | 1.391201 |
| C14 | H30 | 1.094414 |
| C14 | C17 | 1.520685 |
| C14 | H31 | 1.092067 |
| C15 | C18 | 1.386369 |
| C16 | C19 | 1.384917 |
| C16 | H32 | 1.081124 |
| C17 | H34 | 1.090952 |
| C17 | H35 | 1.092032 |
| C17 | H33 | 1.092148 |
| C18 | H36 | 1.081250 |
| C18 | C21 | 1.383864 |
| C19 | H37 | 1.081081 |
| C19 | C21 | 1.383150 |
| C20 | H38 | 1.077993 |
| C22 | H39 | 1.079108 |
Solvation input
| CPCM Dielectric | -0.02538067Eh |
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 | -1817.04441291 | Eh |
| Nuclear Repulsion | 2195.18073638 | Eh |
| Electronic Energy | -4012.22514929 | Eh |
| One Electron Energy | -6855.77082631 | Eh |
| Two Electron Energy | 2843.54567702 | Eh |
| Potential Energy | -3628.97645189 | Eh |
| Kinetic Energy | 1811.93203898 | Eh |
| Virial Ratio | 2.00282150 | |
| Dispersion correction | -0.022761676 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.23218 | 19.62726 | -0.60492 |
| y | 16.27702 | -17.30731 | -1.03029 |
| z | -5.87571 | 4.01525 | -1.86045 |
| μ [Debye] | 5.62003 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04441291 | Eh |
| Final Single Point Energy | -1817.06717459 | |
| CPCM Dielectric | -0.02538067 | Eh |
| Nuclear Repulsion | 2195.18073638 | Eh |
| Dispersion correction | -0.022761676 | Eh |
Report data
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