GENERAL INFO
| Title: | propiconazole_RS_CONF121_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206839 |
| 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 | 1.731780 |
| Cl2 | C21 | 1.727278 |
| O3 | C9 | 1.429684 |
| O3 | C8 | 1.396846 |
| O4 | C10 | 1.414081 |
| O4 | C8 | 1.391945 |
| N5 | C12 | 1.438931 |
| N5 | C20 | 1.336077 |
| N5 | N6 | 1.334506 |
| N6 | C22 | 1.307638 |
| N7 | C22 | 1.347959 |
| N7 | C20 | 1.310321 |
| C8 | C12 | 1.546835 |
| C8 | C13 | 1.517717 |
| C9 | C10 | 1.528026 |
| C9 | C11 | 1.513844 |
| C9 | H23 | 1.095808 |
| C10 | H24 | 1.096685 |
| C10 | H25 | 1.089220 |
| C11 | C14 | 1.523166 |
| C11 | H26 | 1.095735 |
| C11 | H27 | 1.095441 |
| C12 | H28 | 1.090226 |
| C12 | H29 | 1.088934 |
| C13 | C15 | 1.394272 |
| C13 | C16 | 1.392191 |
| C14 | C17 | 1.520664 |
| C14 | H30 | 1.094373 |
| C14 | H31 | 1.092974 |
| C15 | C18 | 1.387121 |
| C16 | C19 | 1.384222 |
| C16 | H32 | 1.080451 |
| C17 | H34 | 1.091955 |
| C17 | H35 | 1.091954 |
| C17 | H33 | 1.090913 |
| C18 | C21 | 1.383244 |
| C18 | H36 | 1.081136 |
| C19 | C21 | 1.383150 |
| C19 | H37 | 1.081020 |
| C20 | H38 | 1.079238 |
| C22 | H39 | 1.079094 |
Solvation input
| CPCM Dielectric | -0.02359524Eh |
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 | -1817.04256518 | Eh |
| Nuclear Repulsion | 2172.28946798 | Eh |
| Electronic Energy | -3989.33203316 | Eh |
| One Electron Energy | -6810.03514289 | Eh |
| Two Electron Energy | 2820.70310973 | Eh |
| Potential Energy | -3628.95858559 | Eh |
| Kinetic Energy | 1811.91602041 | Eh |
| Virial Ratio | 2.00282935 | |
| Dispersion correction | -0.021857910 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.80950 | 35.84472 | -0.96478 |
| y | -16.53122 | 15.14760 | -1.38362 |
| z | 13.42606 | -12.60658 | 0.81949 |
| μ [Debye] | 4.76665 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04256518 | Eh |
| Final Single Point Energy | -1817.06442309 | |
| CPCM Dielectric | -0.02359524 | Eh |
| Nuclear Repulsion | 2172.28946798 | Eh |
| Dispersion correction | -0.021857910 | Eh |
Report data
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