GENERAL INFO
| Title: | propiconazole_RR_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434822 |
| 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 | 1.734057 |
| Cl2 | C21 | 1.727535 |
| O3 | C8 | 1.394648 |
| O3 | C9 | 1.426190 |
| O4 | C8 | 1.399278 |
| O4 | C10 | 1.418934 |
| N5 | C12 | 1.438554 |
| N5 | C20 | 1.336729 |
| N5 | N6 | 1.334487 |
| N6 | C22 | 1.307675 |
| N7 | C22 | 1.348109 |
| N7 | C20 | 1.309569 |
| C8 | C12 | 1.539448 |
| C8 | C13 | 1.528373 |
| C9 | C11 | 1.520976 |
| C9 | H23 | 1.092384 |
| C9 | C10 | 1.520381 |
| C10 | H25 | 1.094404 |
| C10 | H24 | 1.090947 |
| C11 | H27 | 1.094738 |
| C11 | C14 | 1.522992 |
| C11 | H26 | 1.095215 |
| C12 | H29 | 1.089895 |
| C12 | H28 | 1.088520 |
| C13 | C15 | 1.393892 |
| C13 | C16 | 1.392177 |
| C14 | H31 | 1.091950 |
| C14 | H30 | 1.094465 |
| C14 | C17 | 1.520905 |
| C15 | C18 | 1.387106 |
| C16 | C19 | 1.383989 |
| C16 | H32 | 1.080368 |
| C17 | H34 | 1.092119 |
| C17 | H33 | 1.091952 |
| C17 | H35 | 1.090930 |
| C18 | C21 | 1.383072 |
| C18 | H36 | 1.081263 |
| C19 | H37 | 1.081059 |
| C19 | C21 | 1.383192 |
| C20 | H38 | 1.079217 |
| C22 | H39 | 1.079050 |
Solvation input
| CPCM Dielectric | -0.02477286Eh |
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 | -1817.04238568 | Eh |
| Nuclear Repulsion | 2230.71379697 | Eh |
| Electronic Energy | -4047.75618266 | Eh |
| One Electron Energy | -6927.02051499 | Eh |
| Two Electron Energy | 2879.26433234 | Eh |
| Potential Energy | -3628.95530624 | Eh |
| Kinetic Energy | 1811.91292056 | Eh |
| Virial Ratio | 2.00283097 | |
| Dispersion correction | -0.024081364 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.65640 | 22.59172 | -2.06468 |
| y | 10.69134 | -10.41985 | 0.27148 |
| z | -10.61645 | 10.38770 | -0.22875 |
| μ [Debye] | 5.32502 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04238568 | Eh |
| Final Single Point Energy | -1817.06646705 | |
| CPCM Dielectric | -0.02477286 | Eh |
| Nuclear Repulsion | 2230.71379697 | Eh |
| Dispersion correction | -0.024081364 | Eh |
Report data
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