GENERAL INFO
| Title: | Chlorantraniliprole_CONF70_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348103 |
| 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 | 1.856568 |
| Cl2 | C19 | 1.729755 |
| Cl3 | C24 | 1.719259 |
| O4 | C15 | 1.221018 |
| O5 | C21 | 1.227695 |
| N6 | C11 | 1.405625 |
| N6 | C15 | 1.345912 |
| N6 | H29 | 1.010821 |
| N7 | C14 | 1.357498 |
| N7 | N8 | 1.327335 |
| N7 | C22 | 1.418812 |
| N8 | C23 | 1.312496 |
| N9 | C28 | 1.444948 |
| N9 | H36 | 1.007909 |
| N9 | C21 | 1.334681 |
| N10 | C22 | 1.313186 |
| N10 | C26 | 1.327094 |
| C11 | C12 | 1.398534 |
| C11 | C13 | 1.397990 |
| C12 | C16 | 1.389106 |
| C12 | C18 | 1.497810 |
| C13 | C17 | 1.389863 |
| C13 | C21 | 1.499229 |
| C14 | C15 | 1.475627 |
| C14 | C20 | 1.375115 |
| C16 | C19 | 1.382735 |
| C16 | H30 | 1.082193 |
| C17 | H31 | 1.081604 |
| C17 | C19 | 1.382237 |
| C18 | H34 | 1.087964 |
| C18 | H33 | 1.090710 |
| C18 | H32 | 1.092253 |
| C20 | H35 | 1.077848 |
| C20 | C23 | 1.398153 |
| C22 | C24 | 1.388884 |
| C24 | C25 | 1.383288 |
| C25 | H37 | 1.081230 |
| C25 | C27 | 1.384468 |
| C26 | H38 | 1.081982 |
| C26 | C27 | 1.384011 |
| C27 | H39 | 1.080532 |
| C28 | H41 | 1.086122 |
| C28 | H42 | 1.088510 |
| C28 | H40 | 1.091823 |
Solvation input
| CPCM Dielectric | -0.06143103Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.32880621 | Eh |
| Nuclear Repulsion | 3410.23500352 | Eh |
| Electronic Energy | -8023.56380973 | Eh |
| One Electron Energy | -13166.42464305 | Eh |
| Two Electron Energy | 5142.86083332 | Eh |
| Potential Energy | -9217.12628872 | Eh |
| Kinetic Energy | 4603.79748250 | Eh |
| Virial Ratio | 2.00207032 | |
| Dispersion correction | -0.024377313 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.32560 | -53.04017 | 2.28543 |
| y | 27.50727 | -26.49592 | 1.01135 |
| z | 7.80982 | -9.51248 | -1.70266 |
| μ [Debye] | 7.68661 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.32880621 | Eh |
| Final Single Point Energy | -4613.35318353 | |
| CPCM Dielectric | -0.06143103 | Eh |
| Nuclear Repulsion | 3410.23500352 | Eh |
| Dispersion correction | -0.024377313 | Eh |
Report data
This HTML file
