GENERAL INFO
| Title: | Chlorantraniliprole_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348122 |
| 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 | 1.858127 |
| Cl2 | C19 | 1.730575 |
| Cl3 | C24 | 1.720723 |
| O4 | C15 | 1.216963 |
| O5 | C21 | 1.224147 |
| N6 | H29 | 1.013924 |
| N6 | C11 | 1.406508 |
| N6 | C15 | 1.351343 |
| N7 | C14 | 1.360289 |
| N7 | C22 | 1.414832 |
| N7 | N8 | 1.333052 |
| N8 | C23 | 1.309800 |
| N9 | C28 | 1.442670 |
| N9 | H36 | 1.008015 |
| N9 | C21 | 1.336290 |
| N10 | C26 | 1.322169 |
| N10 | C22 | 1.316043 |
| C11 | C13 | 1.396521 |
| C11 | C12 | 1.401464 |
| C12 | C18 | 1.497623 |
| C12 | C16 | 1.388006 |
| C13 | C17 | 1.390875 |
| C13 | C21 | 1.500390 |
| C14 | C20 | 1.372055 |
| C14 | C15 | 1.485115 |
| C16 | C19 | 1.382972 |
| C16 | H30 | 1.082331 |
| C17 | C19 | 1.380262 |
| C17 | H31 | 1.082037 |
| C18 | H33 | 1.093341 |
| C18 | H32 | 1.090103 |
| C18 | H34 | 1.088413 |
| C20 | H35 | 1.077047 |
| C20 | C23 | 1.399173 |
| C22 | C24 | 1.389484 |
| C24 | C25 | 1.386503 |
| C25 | H37 | 1.081548 |
| C25 | C27 | 1.381460 |
| C26 | H38 | 1.082903 |
| C26 | C27 | 1.387556 |
| C27 | H39 | 1.080865 |
| C28 | H42 | 1.092004 |
| C28 | H41 | 1.089685 |
| C28 | H40 | 1.086652 |
Solvation input
| CPCM Dielectric | -0.04702896Eh |
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 | -4613.32329575 | Eh |
| Nuclear Repulsion | 3717.15573442 | Eh |
| Electronic Energy | -8330.47903018 | Eh |
| One Electron Energy | -13777.57012026 | Eh |
| Two Electron Energy | 5447.09109008 | Eh |
| Potential Energy | -9217.12008002 | Eh |
| Kinetic Energy | 4603.79678427 | Eh |
| Virial Ratio | 2.00206927 | |
| Dispersion correction | -0.035889235 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 49.02702 | -46.90362 | 2.12340 |
| y | 21.28921 | -20.08064 | 1.20857 |
| z | -1.23627 | -1.76651 | -3.00278 |
| μ [Debye] | 9.83980 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.32329575 | Eh |
| Final Single Point Energy | -4613.35918499 | |
| CPCM Dielectric | -0.04702896 | Eh |
| Nuclear Repulsion | 3717.15573442 | Eh |
| Dispersion correction | -0.035889235 | Eh |
Report data
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