GENERAL INFO
| Title: | propiconazole_RS_CONF33_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434608 |
| 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 | 1.732745 |
| Cl2 | C21 | 1.726936 |
| O3 | C8 | 1.397388 |
| O3 | C9 | 1.429521 |
| O4 | C8 | 1.391319 |
| O4 | C10 | 1.415468 |
| N5 | N6 | 1.334213 |
| N5 | C20 | 1.335801 |
| N5 | C12 | 1.436856 |
| N6 | C22 | 1.307531 |
| N7 | C20 | 1.310636 |
| N7 | C22 | 1.348323 |
| C8 | C13 | 1.529453 |
| C8 | C12 | 1.532924 |
| C9 | H23 | 1.094240 |
| C9 | C11 | 1.519603 |
| C9 | C10 | 1.526016 |
| C10 | H25 | 1.095480 |
| C10 | H24 | 1.089473 |
| C11 | H26 | 1.093353 |
| C11 | C14 | 1.523483 |
| C11 | H27 | 1.094565 |
| C12 | H28 | 1.088274 |
| C12 | H29 | 1.088445 |
| C13 | C15 | 1.394879 |
| C13 | C16 | 1.391656 |
| C14 | C17 | 1.521613 |
| C14 | H30 | 1.094222 |
| C14 | H31 | 1.094077 |
| C15 | C18 | 1.386818 |
| C16 | C19 | 1.384492 |
| C16 | H32 | 1.080747 |
| C17 | H33 | 1.091917 |
| C17 | H35 | 1.090831 |
| C17 | H34 | 1.091923 |
| C18 | H36 | 1.081364 |
| C18 | C21 | 1.383725 |
| C19 | H37 | 1.081206 |
| C19 | C21 | 1.383195 |
| C20 | H38 | 1.078162 |
| C22 | H39 | 1.079044 |
Solvation input
| CPCM Dielectric | -0.02349484Eh |
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 | -1817.04520630 | Eh |
| Nuclear Repulsion | 2160.20372742 | Eh |
| Electronic Energy | -3977.24893373 | Eh |
| One Electron Energy | -6785.73338478 | Eh |
| Two Electron Energy | 2808.48445105 | Eh |
| Potential Energy | -3628.95904823 | Eh |
| Kinetic Energy | 1811.91384193 | Eh |
| Virial Ratio | 2.00283201 | |
| Dispersion correction | -0.022181930 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.18803 | 41.08637 | 0.89834 |
| y | -18.15248 | 17.01814 | -1.13434 |
| z | 4.00034 | -3.31097 | 0.68938 |
| μ [Debye] | 4.07400 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.0452063 | Eh |
| Final Single Point Energy | -1817.06738823 | |
| CPCM Dielectric | -0.02349484 | Eh |
| Nuclear Repulsion | 2160.20372742 | Eh |
| Dispersion correction | -0.022181930 | Eh |
Report data
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