GENERAL INFO
| Title: | propiconazole_RS_CONF134_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434638 |
| 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 | 1.732752 |
| Cl2 | C21 | 1.727527 |
| O3 | C8 | 1.396953 |
| O3 | C9 | 1.430316 |
| O4 | C8 | 1.391351 |
| O4 | C10 | 1.416022 |
| N5 | N6 | 1.334391 |
| N5 | C20 | 1.335816 |
| N5 | C12 | 1.437430 |
| N6 | C22 | 1.307963 |
| N7 | C20 | 1.310930 |
| N7 | C22 | 1.348196 |
| C8 | C13 | 1.529789 |
| C8 | C12 | 1.532207 |
| C9 | H23 | 1.093128 |
| C9 | C11 | 1.521170 |
| C9 | C10 | 1.526742 |
| C10 | H25 | 1.095440 |
| C10 | H24 | 1.089898 |
| C11 | H27 | 1.094119 |
| C11 | H26 | 1.093661 |
| C11 | C14 | 1.527058 |
| C12 | H28 | 1.088542 |
| C12 | H29 | 1.088555 |
| C13 | C15 | 1.394717 |
| C13 | C16 | 1.391695 |
| C14 | H31 | 1.094846 |
| C14 | H30 | 1.092438 |
| C14 | C17 | 1.522730 |
| C15 | C18 | 1.386976 |
| C16 | C19 | 1.384576 |
| C16 | H32 | 1.080733 |
| C17 | H34 | 1.091178 |
| C17 | H33 | 1.091939 |
| C17 | H35 | 1.090940 |
| C18 | H36 | 1.081253 |
| C18 | C21 | 1.383558 |
| C19 | H37 | 1.081112 |
| C19 | C21 | 1.383247 |
| C20 | H38 | 1.078268 |
| C22 | H39 | 1.079075 |
Solvation input
| CPCM Dielectric | -0.02353146Eh |
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 | -1817.04380497 | Eh |
| Nuclear Repulsion | 2162.55951246 | Eh |
| Electronic Energy | -3979.60331743 | Eh |
| One Electron Energy | -6790.40181627 | Eh |
| Two Electron Energy | 2810.79849884 | Eh |
| Potential Energy | -3628.94970902 | Eh |
| Kinetic Energy | 1811.90590405 | Eh |
| Virial Ratio | 2.00283563 | |
| Dispersion correction | -0.022271857 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.31563 | 38.12911 | 0.81348 |
| y | -19.83073 | 18.67322 | -1.15752 |
| z | 4.14474 | -3.43054 | 0.71420 |
| μ [Debye] | 4.02832 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04380497 | Eh |
| Final Single Point Energy | -1817.06607682 | |
| CPCM Dielectric | -0.02353146 | Eh |
| Nuclear Repulsion | 2162.55951246 | Eh |
| Dispersion correction | -0.022271857 | Eh |
Report data
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