GENERAL INFO
| Title: | Chlorantraniliprole_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348132 |
| 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 | 1.858702 |
| Cl2 | C19 | 1.730673 |
| Cl3 | C24 | 1.717091 |
| O4 | C15 | 1.216700 |
| O5 | C21 | 1.222359 |
| N6 | H29 | 1.011076 |
| N6 | C15 | 1.346198 |
| N6 | C11 | 1.405944 |
| N7 | C14 | 1.353530 |
| N7 | N8 | 1.329461 |
| N7 | C22 | 1.418609 |
| N8 | C23 | 1.311107 |
| N9 | C21 | 1.338607 |
| N9 | C28 | 1.442564 |
| N9 | H36 | 1.007893 |
| N10 | C22 | 1.313629 |
| N10 | C26 | 1.324523 |
| C11 | C13 | 1.396776 |
| C11 | C12 | 1.399982 |
| C12 | C18 | 1.498437 |
| C12 | C16 | 1.388680 |
| C13 | C21 | 1.500415 |
| C13 | C17 | 1.390385 |
| C14 | C15 | 1.482906 |
| C14 | C20 | 1.372981 |
| C16 | H30 | 1.082333 |
| C16 | C19 | 1.383179 |
| C17 | C19 | 1.382062 |
| C17 | H31 | 1.082008 |
| C18 | H33 | 1.092779 |
| C18 | H34 | 1.091311 |
| C18 | H32 | 1.088248 |
| C20 | C23 | 1.402456 |
| C20 | H35 | 1.077596 |
| C22 | C24 | 1.389271 |
| C24 | C25 | 1.385241 |
| C25 | H37 | 1.081405 |
| C25 | C27 | 1.382623 |
| C26 | H38 | 1.082808 |
| C26 | C27 | 1.387384 |
| C27 | H39 | 1.081038 |
| C28 | H42 | 1.087566 |
| C28 | H41 | 1.092883 |
| C28 | H40 | 1.088787 |
Solvation input
| CPCM Dielectric | -0.04822873Eh |
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 | -4613.33039402 | Eh |
| Nuclear Repulsion | 3460.14893175 | Eh |
| Electronic Energy | -8073.47932577 | Eh |
| One Electron Energy | -13265.85631252 | Eh |
| Two Electron Energy | 5192.37698675 | Eh |
| Potential Energy | -9217.12839701 | Eh |
| Kinetic Energy | 4603.79800299 | Eh |
| Virial Ratio | 2.00207055 | |
| Dispersion correction | -0.027694292 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.61014 | -55.61234 | 1.99780 |
| y | 30.13172 | -30.07569 | 0.05603 |
| z | 5.99455 | -5.68978 | 0.30477 |
| μ [Debye] | 5.13874 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.33039402 | Eh |
| Final Single Point Energy | -4613.35808831 | |
| CPCM Dielectric | -0.04822873 | Eh |
| Nuclear Repulsion | 3460.14893175 | Eh |
| Dispersion correction | -0.027694292 | Eh |
Report data
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