GENERAL INFO
| Title: | Chlorantraniliprole_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348134 |
| 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 | 1.858501 |
| Cl2 | C19 | 1.731114 |
| Cl3 | C24 | 1.717092 |
| O4 | C15 | 1.216829 |
| O5 | C21 | 1.223838 |
| N6 | C11 | 1.406122 |
| N6 | C15 | 1.345072 |
| N6 | H29 | 1.011014 |
| N7 | C14 | 1.355342 |
| N7 | N8 | 1.331428 |
| N7 | C22 | 1.409947 |
| N8 | C23 | 1.308622 |
| N9 | H36 | 1.007513 |
| N9 | C28 | 1.443247 |
| N9 | C21 | 1.336772 |
| N10 | C26 | 1.324147 |
| N10 | C22 | 1.316039 |
| C11 | C12 | 1.397234 |
| C11 | C13 | 1.395921 |
| C12 | C16 | 1.389502 |
| C12 | C18 | 1.497721 |
| C13 | C17 | 1.390069 |
| C13 | C21 | 1.500977 |
| C14 | C15 | 1.482359 |
| C14 | C20 | 1.370565 |
| C16 | C19 | 1.383187 |
| C16 | H30 | 1.082364 |
| C17 | H31 | 1.082122 |
| C17 | C19 | 1.383231 |
| C18 | H33 | 1.092495 |
| C18 | H32 | 1.088472 |
| C18 | H34 | 1.091380 |
| C20 | H35 | 1.077542 |
| C20 | C23 | 1.405165 |
| C22 | C24 | 1.390749 |
| C24 | C25 | 1.385640 |
| C25 | H37 | 1.081725 |
| C25 | C27 | 1.383621 |
| C26 | H38 | 1.082727 |
| C26 | C27 | 1.385036 |
| C27 | H39 | 1.080831 |
| C28 | H42 | 1.086511 |
| C28 | H40 | 1.088821 |
| C28 | H41 | 1.091572 |
Solvation input
| CPCM Dielectric | -0.04555536Eh |
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 | -4613.33354375 | Eh |
| Nuclear Repulsion | 3372.63285850 | Eh |
| Electronic Energy | -7985.96640225 | Eh |
| One Electron Energy | -13091.08881414 | Eh |
| Two Electron Energy | 5105.12241189 | Eh |
| Potential Energy | -9217.14055719 | Eh |
| Kinetic Energy | 4603.80701344 | Eh |
| Virial Ratio | 2.00206927 | |
| Dispersion correction | -0.023979020 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 61.02452 | -58.95817 | 2.06635 |
| y | 19.94512 | -18.68729 | 1.25783 |
| z | -1.54535 | 0.07639 | -1.46896 |
| μ [Debye] | 7.19368 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.33354375 | Eh |
| Final Single Point Energy | -4613.35752277 | |
| CPCM Dielectric | -0.04555536 | Eh |
| Nuclear Repulsion | 3372.6328585 | Eh |
| Dispersion correction | -0.023979020 | Eh |
Report data
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