GENERAL INFO
| Title: | Chlorantraniliprole_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348124 |
| 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 | 1.857868 |
| Cl2 | C19 | 1.730752 |
| Cl3 | C24 | 1.717326 |
| O4 | C15 | 1.218372 |
| O5 | C21 | 1.223202 |
| N6 | C11 | 1.406087 |
| N6 | H29 | 1.010037 |
| N6 | C15 | 1.347502 |
| N7 | C14 | 1.356532 |
| N7 | N8 | 1.325907 |
| N7 | C22 | 1.421315 |
| N8 | C23 | 1.312155 |
| N9 | C28 | 1.442873 |
| N9 | H36 | 1.007600 |
| N9 | C21 | 1.337652 |
| N10 | C26 | 1.326463 |
| N10 | C22 | 1.311678 |
| C11 | C13 | 1.396784 |
| C11 | C12 | 1.397886 |
| C12 | C16 | 1.389761 |
| C12 | C18 | 1.497939 |
| C13 | C17 | 1.389329 |
| C13 | C21 | 1.500365 |
| C14 | C15 | 1.476406 |
| C14 | C20 | 1.376611 |
| C16 | C19 | 1.382939 |
| C16 | H30 | 1.082421 |
| C17 | H31 | 1.082060 |
| C17 | C19 | 1.382815 |
| C18 | H33 | 1.088396 |
| C18 | H32 | 1.091230 |
| C18 | H34 | 1.092627 |
| C20 | C23 | 1.397884 |
| C20 | H35 | 1.077740 |
| C22 | C24 | 1.388377 |
| C24 | C25 | 1.383188 |
| C25 | C27 | 1.385018 |
| C25 | H37 | 1.081606 |
| C26 | H38 | 1.082800 |
| C26 | C27 | 1.384935 |
| C27 | H39 | 1.080981 |
| C28 | H40 | 1.086380 |
| C28 | H41 | 1.087762 |
| C28 | H42 | 1.091998 |
Solvation input
| CPCM Dielectric | -0.05006636Eh |
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 | -4613.33298520 | Eh |
| Nuclear Repulsion | 3412.55694378 | Eh |
| Electronic Energy | -8025.88992898 | Eh |
| One Electron Energy | -13170.76304025 | Eh |
| Two Electron Energy | 5144.87311127 | Eh |
| Potential Energy | -9217.13678060 | Eh |
| Kinetic Energy | 4603.80379540 | Eh |
| Virial Ratio | 2.00206985 | |
| Dispersion correction | -0.024974702 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.23678 | -54.23458 | 2.00221 |
| y | 27.52417 | -26.60567 | 0.91850 |
| z | 9.50236 | -10.82878 | -1.32642 |
| μ [Debye] | 6.53587 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.3329852 | Eh |
| Final Single Point Energy | -4613.3579599 | |
| CPCM Dielectric | -0.05006636 | Eh |
| Nuclear Repulsion | 3412.55694378 | Eh |
| Dispersion correction | -0.024974702 | Eh |
Report data
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