GENERAL INFO
| Title: | propiconazole_RR_CONF187_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434833 |
| 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 | 1.731153 |
| Cl2 | C21 | 1.727159 |
| O3 | C9 | 1.428905 |
| O3 | C8 | 1.398870 |
| O4 | C8 | 1.389525 |
| O4 | C10 | 1.412201 |
| N5 | C12 | 1.436706 |
| N5 | C20 | 1.336242 |
| N5 | N6 | 1.334831 |
| N6 | C22 | 1.307016 |
| N7 | C20 | 1.310201 |
| N7 | C22 | 1.349006 |
| C8 | C13 | 1.529640 |
| C8 | C12 | 1.531924 |
| C9 | H23 | 1.094625 |
| C9 | C10 | 1.528786 |
| C9 | C11 | 1.515546 |
| C10 | H25 | 1.089247 |
| C10 | H24 | 1.097425 |
| C11 | H27 | 1.095513 |
| C11 | C14 | 1.525348 |
| C11 | H26 | 1.094451 |
| C12 | H28 | 1.087938 |
| C12 | H29 | 1.089851 |
| C13 | C15 | 1.394487 |
| C13 | C16 | 1.391963 |
| C14 | H30 | 1.093730 |
| C14 | H31 | 1.092963 |
| C14 | C17 | 1.522782 |
| C15 | C18 | 1.387379 |
| C16 | C19 | 1.384091 |
| C16 | H32 | 1.080600 |
| C17 | H34 | 1.092366 |
| C17 | H33 | 1.091541 |
| C17 | H35 | 1.090858 |
| C18 | H36 | 1.081188 |
| C18 | C21 | 1.383463 |
| C19 | C21 | 1.383311 |
| C19 | H37 | 1.081127 |
| C20 | H38 | 1.078342 |
| C22 | H39 | 1.079126 |
Solvation input
| CPCM Dielectric | -0.02541028Eh |
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 | -1817.04432606 | Eh |
| Nuclear Repulsion | 2171.23442518 | Eh |
| Electronic Energy | -3988.27875124 | Eh |
| One Electron Energy | -6807.74324928 | Eh |
| Two Electron Energy | 2819.46449804 | Eh |
| Potential Energy | -3628.96074413 | Eh |
| Kinetic Energy | 1811.91641806 | Eh |
| Virial Ratio | 2.00283010 | |
| Dispersion correction | -0.022195753 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.94779 | 30.26169 | -1.68610 |
| y | 21.74258 | -23.09315 | -1.35057 |
| z | 5.50006 | -5.32793 | 0.17213 |
| μ [Debye] | 5.50850 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04432606 | Eh |
| Final Single Point Energy | -1817.06652182 | |
| CPCM Dielectric | -0.02541028 | Eh |
| Nuclear Repulsion | 2171.23442518 | Eh |
| Dispersion correction | -0.022195753 | Eh |
Report data
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