GENERAL INFO
| Title: | Chlorantraniliprole_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348128 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H14BrCl2N5O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C23 | 1.858002 |
| Cl2 | C19 | 1.731035 |
| Cl3 | C24 | 1.717341 |
| O4 | C15 | 1.216442 |
| O5 | C21 | 1.223259 |
| N6 | H29 | 1.010793 |
| N6 | C15 | 1.347547 |
| N6 | C11 | 1.406844 |
| N7 | N8 | 1.330403 |
| N7 | C14 | 1.355513 |
| N7 | C22 | 1.413056 |
| N8 | C23 | 1.309345 |
| N9 | H36 | 1.007648 |
| N9 | C21 | 1.337130 |
| N9 | C28 | 1.442782 |
| N10 | C26 | 1.324190 |
| N10 | C22 | 1.313918 |
| C11 | C13 | 1.395534 |
| C11 | C12 | 1.399548 |
| C12 | C16 | 1.388706 |
| C12 | C18 | 1.498126 |
| C13 | C21 | 1.499208 |
| C13 | C17 | 1.390648 |
| C14 | C20 | 1.372319 |
| C14 | C15 | 1.482244 |
| C16 | H30 | 1.082378 |
| C16 | C19 | 1.383343 |
| C17 | C19 | 1.382171 |
| C17 | H31 | 1.081925 |
| C18 | H33 | 1.091441 |
| C18 | H34 | 1.088272 |
| C18 | H32 | 1.092772 |
| C20 | H35 | 1.077751 |
| C20 | C23 | 1.403310 |
| C22 | C24 | 1.389971 |
| C24 | C25 | 1.385739 |
| C25 | C27 | 1.384084 |
| C25 | H37 | 1.081648 |
| C26 | C27 | 1.385495 |
| C26 | H38 | 1.082738 |
| C27 | H39 | 1.080984 |
| C28 | H42 | 1.091865 |
| C28 | H41 | 1.088874 |
| C28 | H40 | 1.086979 |
Solvation input
| CPCM Dielectric | -0.04947389Eh |
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 | -4613.33284433 | Eh |
| Nuclear Repulsion | 3400.24190097 | Eh |
| Electronic Energy | -8013.57474530 | Eh |
| One Electron Energy | -13146.15883428 | Eh |
| Two Electron Energy | 5132.58408899 | Eh |
| Potential Energy | -9217.13378889 | Eh |
| Kinetic Energy | 4603.80094455 | Eh |
| Virial Ratio | 2.00207044 | |
| Dispersion correction | -0.026015249 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 59.21250 | -57.77454 | 1.43796 |
| y | 28.77238 | -28.42373 | 0.34865 |
| z | 13.46905 | -13.93314 | -0.46409 |
| μ [Debye] | 3.94157 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.33284433 | Eh |
| Final Single Point Energy | -4613.35885958 | |
| CPCM Dielectric | -0.04947389 | Eh |
| Nuclear Repulsion | 3400.24190097 | Eh |
| Dispersion correction | -0.026015249 | Eh |
Report data
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