GENERAL INFO
| Title: | Cyclaniliprole_CONF97_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348008 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H17Br2Cl2N5O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C21 | 1.877892 |
| Br2 | C28 | 1.857726 |
| Cl3 | C22 | 1.727008 |
| Cl4 | C29 | 1.716330 |
| O5 | C17 | 1.224580 |
| O6 | C24 | 1.211680 |
| N7 | H42 | 1.013197 |
| N7 | C17 | 1.334789 |
| N7 | C15 | 1.458467 |
| N8 | C19 | 1.406213 |
| N8 | H44 | 1.011683 |
| N8 | C24 | 1.355913 |
| N9 | N10 | 1.331643 |
| N9 | C27 | 1.411316 |
| N9 | C25 | 1.356962 |
| N10 | C28 | 1.308640 |
| N11 | C31 | 1.324164 |
| N11 | C27 | 1.317364 |
| C12 | H33 | 1.085975 |
| C12 | C14 | 1.496507 |
| C12 | C13 | 1.494970 |
| C12 | C15 | 1.508667 |
| C13 | H35 | 1.083869 |
| C13 | H34 | 1.082677 |
| C13 | C14 | 1.498992 |
| C14 | H36 | 1.083804 |
| C14 | H37 | 1.082561 |
| C15 | H38 | 1.090863 |
| C15 | C16 | 1.523117 |
| C16 | H41 | 1.091154 |
| C16 | H40 | 1.090851 |
| C16 | H39 | 1.090753 |
| C17 | C18 | 1.509384 |
| C18 | C19 | 1.397834 |
| C18 | C20 | 1.389658 |
| C19 | C21 | 1.395604 |
| C20 | H43 | 1.081520 |
| C20 | C22 | 1.381326 |
| C21 | C23 | 1.384673 |
| C22 | C23 | 1.384634 |
| C23 | H45 | 1.081557 |
| C24 | C25 | 1.481670 |
| C25 | C26 | 1.370193 |
| C26 | C28 | 1.405464 |
| C26 | H46 | 1.077481 |
| C27 | C29 | 1.390349 |
| C29 | C30 | 1.386302 |
| C30 | H47 | 1.081593 |
| C30 | C32 | 1.382830 |
| C31 | C32 | 1.384934 |
| C31 | H48 | 1.082580 |
| C32 | H49 | 1.080696 |
Solvation input
| CPCM Dielectric | -0.04066265Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -7303.65548354 | Eh |
| Nuclear Repulsion | 4858.82072484 | Eh |
| Electronic Energy | -12162.47620838 | Eh |
| One Electron Energy | -19794.83818759 | Eh |
| Two Electron Energy | 7632.36197921 | Eh |
| Potential Energy | -14593.56671487 | Eh |
| Kinetic Energy | 7289.91123133 | Eh |
| Virial Ratio | 2.00188538 | |
| Dispersion correction | -0.034766559 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.43480 | 15.13885 | 0.70406 |
| y | -81.96958 | 81.13207 | -0.83751 |
| z | 29.76872 | -28.33784 | 1.43088 |
| μ [Debye] | 4.57844 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.65548354 | Eh |
| Final Single Point Energy | -7303.6902501 | |
| CPCM Dielectric | -0.04066265 | Eh |
| Nuclear Repulsion | 4858.82072484 | Eh |
| Dispersion correction | -0.034766559 | Eh |
Report data
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