GENERAL INFO
| Title: | propiconazole_RR_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207272 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.729625 |
| Cl2 | C21 | 1.728242 |
| O3 | C9 | 1.430414 |
| O3 | C8 | 1.400435 |
| O4 | C10 | 1.414617 |
| O4 | C8 | 1.387734 |
| N5 | C12 | 1.437893 |
| N5 | C20 | 1.335805 |
| N5 | N6 | 1.335015 |
| N6 | C22 | 1.307790 |
| N7 | C22 | 1.347925 |
| N7 | C20 | 1.309604 |
| C8 | C13 | 1.532313 |
| C8 | C12 | 1.531425 |
| C9 | C10 | 1.535372 |
| C9 | C11 | 1.516707 |
| C9 | H23 | 1.094781 |
| C10 | H24 | 1.097545 |
| C10 | H25 | 1.088999 |
| C11 | C14 | 1.524765 |
| C11 | H27 | 1.094708 |
| C11 | H26 | 1.093875 |
| C12 | H29 | 1.090440 |
| C12 | H28 | 1.089040 |
| C13 | C16 | 1.393983 |
| C13 | C15 | 1.392901 |
| C14 | C17 | 1.520663 |
| C14 | H30 | 1.094552 |
| C14 | H31 | 1.094067 |
| C15 | C18 | 1.389341 |
| C16 | C19 | 1.382398 |
| C16 | H32 | 1.081070 |
| C17 | H34 | 1.091657 |
| C17 | H33 | 1.091588 |
| C17 | H35 | 1.090734 |
| C18 | C21 | 1.381544 |
| C18 | H36 | 1.081064 |
| C19 | C21 | 1.383877 |
| C19 | H37 | 1.080981 |
| C20 | H38 | 1.078541 |
| C22 | H39 | 1.078960 |
Solvation input
| CPCM Dielectric | -0.02480786Eh |
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 | -1817.04198689 | Eh |
| Nuclear Repulsion | 2210.30903238 | Eh |
| Electronic Energy | -4027.35101927 | Eh |
| One Electron Energy | -6886.52411941 | Eh |
| Two Electron Energy | 2859.17310014 | Eh |
| Potential Energy | -3628.96044324 | Eh |
| Kinetic Energy | 1811.91845634 | Eh |
| Virial Ratio | 2.00282768 | |
| Dispersion correction | -0.022946111 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.11393 | 34.35293 | -2.76100 |
| y | 7.94164 | -7.75906 | 0.18258 |
| z | 2.89979 | -2.45823 | 0.44156 |
| μ [Debye] | 7.12223 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04198689 | Eh |
| Final Single Point Energy | -1817.064933 | |
| CPCM Dielectric | -0.02480786 | Eh |
| Nuclear Repulsion | 2210.30903238 | Eh |
| Dispersion correction | -0.022946111 | Eh |
Report data
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