GENERAL INFO
| Title: | propiconazole_RS_CONF221_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434618 |
| 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 | 1.732364 |
| Cl2 | C21 | 1.727835 |
| O3 | C9 | 1.421224 |
| O3 | C8 | 1.388351 |
| O4 | C8 | 1.403306 |
| O4 | C10 | 1.418094 |
| N5 | N6 | 1.334695 |
| N5 | C20 | 1.336027 |
| N5 | C12 | 1.437819 |
| N6 | C22 | 1.307636 |
| N7 | C20 | 1.310465 |
| N7 | C22 | 1.348022 |
| C8 | C13 | 1.527740 |
| C8 | C12 | 1.537196 |
| C9 | H23 | 1.098436 |
| C9 | C11 | 1.513675 |
| C9 | C10 | 1.521108 |
| C10 | H25 | 1.090241 |
| C10 | H24 | 1.096459 |
| C11 | H27 | 1.094665 |
| C11 | H26 | 1.093611 |
| C11 | C14 | 1.524455 |
| C12 | H28 | 1.087209 |
| C12 | H29 | 1.089044 |
| C13 | C16 | 1.392061 |
| C13 | C15 | 1.394191 |
| C14 | C17 | 1.521153 |
| C14 | H31 | 1.093854 |
| C14 | H30 | 1.094336 |
| C15 | C18 | 1.387357 |
| C16 | C19 | 1.384360 |
| C16 | H32 | 1.080289 |
| C17 | H34 | 1.090631 |
| C17 | H35 | 1.091720 |
| C17 | H33 | 1.091656 |
| C18 | H36 | 1.081145 |
| C18 | C21 | 1.383346 |
| C19 | H37 | 1.080974 |
| C19 | C21 | 1.383172 |
| C20 | H38 | 1.078161 |
| C22 | H39 | 1.078943 |
Solvation input
| CPCM Dielectric | -0.02403268Eh |
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 | -1817.04496177 | Eh |
| Nuclear Repulsion | 2151.78496729 | Eh |
| Electronic Energy | -3968.82992905 | Eh |
| One Electron Energy | -6769.04667972 | Eh |
| Two Electron Energy | 2800.21675066 | Eh |
| Potential Energy | -3628.95663002 | Eh |
| Kinetic Energy | 1811.91166825 | Eh |
| Virial Ratio | 2.00283308 | |
| Dispersion correction | -0.021528544 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.08714 | 38.80300 | 0.71586 |
| y | -12.69252 | 12.16071 | -0.53181 |
| z | 12.58903 | -11.19693 | 1.39210 |
| μ [Debye] | 4.20220 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04496177 | Eh |
| Final Single Point Energy | -1817.06649031 | |
| CPCM Dielectric | -0.02403268 | Eh |
| Nuclear Repulsion | 2151.78496729 | Eh |
| Dispersion correction | -0.021528544 | Eh |
Report data
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