GENERAL INFO
| Title: | propiconazole_RR_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434805 |
| 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 | 1.731623 |
| Cl2 | C21 | 1.727713 |
| O3 | C9 | 1.425477 |
| O3 | C8 | 1.392613 |
| O4 | C8 | 1.391839 |
| O4 | C10 | 1.416029 |
| N5 | C12 | 1.436896 |
| N5 | C20 | 1.335340 |
| N5 | N6 | 1.334381 |
| N6 | C22 | 1.307370 |
| N7 | C20 | 1.310336 |
| N7 | C22 | 1.348466 |
| C8 | C13 | 1.530211 |
| C8 | C12 | 1.529762 |
| C9 | C11 | 1.517368 |
| C9 | H23 | 1.094802 |
| C9 | C10 | 1.535401 |
| C10 | H25 | 1.089306 |
| C10 | H24 | 1.097066 |
| C11 | H26 | 1.093643 |
| C11 | C14 | 1.524531 |
| C11 | H27 | 1.095339 |
| C12 | H29 | 1.089370 |
| C12 | H28 | 1.088988 |
| C13 | C16 | 1.392106 |
| C13 | C15 | 1.393825 |
| C14 | H31 | 1.094252 |
| C14 | H30 | 1.094771 |
| C14 | C17 | 1.520866 |
| C15 | C18 | 1.387395 |
| C16 | H32 | 1.081388 |
| C16 | C19 | 1.384081 |
| C17 | H34 | 1.091852 |
| C17 | H33 | 1.090781 |
| C17 | H35 | 1.091807 |
| C18 | C21 | 1.383390 |
| C18 | H36 | 1.081173 |
| C19 | H37 | 1.081078 |
| C19 | C21 | 1.383511 |
| C20 | H38 | 1.078654 |
| C22 | H39 | 1.079182 |
Solvation input
| CPCM Dielectric | -0.02427543Eh |
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 | -1817.04470086 | Eh |
| Nuclear Repulsion | 2167.40508674 | Eh |
| Electronic Energy | -3984.44978760 | Eh |
| One Electron Energy | -6799.96445761 | Eh |
| Two Electron Energy | 2815.51467001 | Eh |
| Potential Energy | -3628.96334369 | Eh |
| Kinetic Energy | 1811.91864284 | Eh |
| Virial Ratio | 2.00282908 | |
| Dispersion correction | -0.021762233 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.38841 | 23.37270 | -1.01571 |
| y | 17.82181 | -19.10499 | -1.28318 |
| z | -10.60315 | 9.96907 | -0.63408 |
| μ [Debye] | 4.46104 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04470086 | Eh |
| Final Single Point Energy | -1817.06646309 | |
| CPCM Dielectric | -0.02427543 | Eh |
| Nuclear Repulsion | 2167.40508674 | Eh |
| Dispersion correction | -0.021762233 | Eh |
Report data
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