GENERAL INFO
| Title: | propiconazole_RR_CONF110_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434854 |
| 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 | 1.730462 |
| Cl2 | C21 | 1.727601 |
| O3 | C9 | 1.423975 |
| O3 | C8 | 1.389478 |
| O4 | C10 | 1.416531 |
| O4 | C8 | 1.395622 |
| N5 | N6 | 1.333945 |
| N5 | C20 | 1.335528 |
| N5 | C12 | 1.437967 |
| N6 | C22 | 1.306933 |
| N7 | C22 | 1.347822 |
| N7 | C20 | 1.310794 |
| C8 | C12 | 1.529455 |
| C8 | C13 | 1.529563 |
| C9 | H23 | 1.093964 |
| C9 | C10 | 1.538236 |
| C9 | C11 | 1.519256 |
| C10 | H24 | 1.095909 |
| C10 | H25 | 1.089547 |
| C11 | H26 | 1.093517 |
| C11 | H27 | 1.095318 |
| C11 | C14 | 1.524697 |
| C12 | H28 | 1.090385 |
| C12 | H29 | 1.087649 |
| C13 | C15 | 1.394471 |
| C13 | C16 | 1.391315 |
| C14 | H31 | 1.094116 |
| C14 | H30 | 1.094853 |
| C14 | C17 | 1.520475 |
| C15 | C18 | 1.386554 |
| C16 | C19 | 1.384767 |
| C16 | H32 | 1.081221 |
| C17 | H35 | 1.091734 |
| C17 | H34 | 1.090887 |
| C17 | H33 | 1.091685 |
| C18 | H36 | 1.081179 |
| C18 | C21 | 1.383761 |
| C19 | H37 | 1.080967 |
| C19 | C21 | 1.383169 |
| C20 | H38 | 1.078086 |
| C22 | H39 | 1.079008 |
Solvation input
| CPCM Dielectric | -0.02541546Eh |
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 | -1817.04430765 | Eh |
| Nuclear Repulsion | 2172.66085547 | Eh |
| Electronic Energy | -3989.70516312 | Eh |
| One Electron Energy | -6810.63810672 | Eh |
| Two Electron Energy | 2820.93294360 | Eh |
| Potential Energy | -3628.96784324 | Eh |
| Kinetic Energy | 1811.92353558 | Eh |
| Virial Ratio | 2.00282615 | |
| Dispersion correction | -0.021900321 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.95340 | 24.03580 | -0.91760 |
| y | 17.19832 | -18.29336 | -1.09504 |
| z | -9.10955 | 7.35865 | -1.75090 |
| μ [Debye] | 5.74399 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04430765 | Eh |
| Final Single Point Energy | -1817.06620798 | |
| CPCM Dielectric | -0.02541546 | Eh |
| Nuclear Repulsion | 2172.66085547 | Eh |
| Dispersion correction | -0.021900321 | Eh |
Report data
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