GENERAL INFO
| Title: | Cyclaniliprole_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348027 |
| 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 | 1.879192 |
| Br2 | C28 | 1.857202 |
| Cl3 | C22 | 1.726175 |
| Cl4 | C29 | 1.716510 |
| O5 | C17 | 1.223523 |
| O6 | C24 | 1.217696 |
| N7 | C17 | 1.333895 |
| N7 | C15 | 1.463489 |
| N7 | H42 | 1.008415 |
| N8 | H44 | 1.018940 |
| N8 | C24 | 1.347078 |
| N8 | C19 | 1.403920 |
| N9 | N10 | 1.331282 |
| N9 | C27 | 1.414625 |
| N9 | C25 | 1.365357 |
| N10 | C28 | 1.308861 |
| N11 | C27 | 1.316229 |
| N11 | C31 | 1.325240 |
| C12 | C13 | 1.494943 |
| C12 | H33 | 1.084008 |
| C12 | C14 | 1.497327 |
| C12 | C15 | 1.510594 |
| C13 | H35 | 1.083729 |
| C13 | H34 | 1.082717 |
| C13 | C14 | 1.498619 |
| C14 | H36 | 1.084015 |
| C14 | H37 | 1.082777 |
| C15 | H38 | 1.092625 |
| C15 | C16 | 1.522714 |
| C16 | H40 | 1.088648 |
| C16 | H41 | 1.090690 |
| C16 | H39 | 1.090646 |
| C17 | C18 | 1.505654 |
| C18 | C20 | 1.385604 |
| C18 | C19 | 1.397312 |
| C19 | C21 | 1.391192 |
| C20 | C22 | 1.385978 |
| C20 | H43 | 1.082121 |
| C21 | C23 | 1.387291 |
| C22 | C23 | 1.382744 |
| C23 | H45 | 1.081604 |
| C24 | C25 | 1.483996 |
| C25 | C26 | 1.372094 |
| C26 | H46 | 1.077147 |
| C26 | C28 | 1.399853 |
| C27 | C29 | 1.390658 |
| C29 | C30 | 1.385480 |
| C30 | H47 | 1.081662 |
| C30 | C32 | 1.383058 |
| C31 | H48 | 1.082216 |
| C31 | C32 | 1.384142 |
| C32 | H49 | 1.080763 |
Solvation input
| CPCM Dielectric | -0.03680412Eh |
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 | -7303.65337855 | Eh |
| Nuclear Repulsion | 4931.75648531 | Eh |
| Electronic Energy | -12235.40986386 | Eh |
| One Electron Energy | -19943.75644965 | Eh |
| Two Electron Energy | 7708.34658579 | Eh |
| Potential Energy | -14593.57918911 | Eh |
| Kinetic Energy | 7289.92581056 | Eh |
| Virial Ratio | 2.00188309 | |
| Dispersion correction | -0.036222216 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.45738 | 7.96235 | -1.49503 |
| y | -40.44177 | 40.46864 | 0.02687 |
| z | -70.15940 | 67.98978 | -2.16962 |
| μ [Debye] | 6.69756 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7303.65337855 | Eh |
| Final Single Point Energy | -7303.68960077 | |
| CPCM Dielectric | -0.03680412 | Eh |
| Nuclear Repulsion | 4931.75648531 | Eh |
| Dispersion correction | -0.036222216 | Eh |
Report data
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