GENERAL INFO
| Title: | propiconazole_RS_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434652 |
| 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 | 1.731395 |
| Cl2 | C21 | 1.728480 |
| O3 | C8 | 1.399212 |
| O3 | C9 | 1.428879 |
| O4 | C10 | 1.418363 |
| O4 | C8 | 1.394460 |
| N5 | N6 | 1.335133 |
| N5 | C12 | 1.440333 |
| N5 | C20 | 1.336017 |
| N6 | C22 | 1.307647 |
| N7 | C22 | 1.348172 |
| N7 | C20 | 1.311250 |
| C8 | C13 | 1.528161 |
| C8 | C12 | 1.534500 |
| C9 | C10 | 1.524135 |
| C9 | C11 | 1.519672 |
| C9 | H23 | 1.094066 |
| C10 | H24 | 1.089796 |
| C10 | H25 | 1.095407 |
| C11 | H26 | 1.094087 |
| C11 | C14 | 1.523613 |
| C11 | H27 | 1.095862 |
| C12 | H29 | 1.087324 |
| C12 | H28 | 1.090476 |
| C13 | C15 | 1.392924 |
| C13 | C16 | 1.391062 |
| C14 | C17 | 1.520948 |
| C14 | H30 | 1.094254 |
| C14 | H31 | 1.094167 |
| C15 | C18 | 1.386362 |
| C16 | C19 | 1.384810 |
| C16 | H32 | 1.081078 |
| C17 | H35 | 1.090788 |
| C17 | H33 | 1.091862 |
| C17 | H34 | 1.091918 |
| C18 | C21 | 1.383640 |
| C18 | H36 | 1.081186 |
| C19 | C21 | 1.382850 |
| C19 | H37 | 1.081058 |
| C20 | H38 | 1.078743 |
| C22 | H39 | 1.079273 |
Solvation input
| CPCM Dielectric | -0.02409874Eh |
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 | -1817.04415690 | Eh |
| Nuclear Repulsion | 2173.84769056 | Eh |
| Electronic Energy | -3990.89184747 | Eh |
| One Electron Energy | -6813.42416438 | Eh |
| Two Electron Energy | 2822.53231691 | Eh |
| Potential Energy | -3628.94920970 | Eh |
| Kinetic Energy | 1811.90505280 | Eh |
| Virial Ratio | 2.00283630 | |
| Dispersion correction | -0.021953549 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.49235 | 37.16560 | -1.32674 |
| y | -18.82639 | 17.12460 | -1.70179 |
| z | 18.54889 | -16.95854 | 1.59035 |
| μ [Debye] | 6.81351 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.0441569 | Eh |
| Final Single Point Energy | -1817.06611045 | |
| CPCM Dielectric | -0.02409874 | Eh |
| Nuclear Repulsion | 2173.84769056 | Eh |
| Dispersion correction | -0.021953549 | Eh |
Report data
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