GENERAL INFO
| Title: | Chlorantraniliprole_CONF66_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348105 |
| 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 | 1.857313 |
| Cl2 | C19 | 1.730118 |
| Cl3 | C24 | 1.718133 |
| O4 | C15 | 1.218964 |
| O5 | C21 | 1.227364 |
| N6 | C15 | 1.345810 |
| N6 | H29 | 1.011378 |
| N6 | C11 | 1.406555 |
| N7 | C22 | 1.414296 |
| N7 | N8 | 1.330556 |
| N7 | C14 | 1.355055 |
| N8 | C23 | 1.311434 |
| N9 | H36 | 1.007721 |
| N9 | C28 | 1.444789 |
| N9 | C21 | 1.334181 |
| N10 | C26 | 1.325342 |
| N10 | C22 | 1.315657 |
| C11 | C13 | 1.396965 |
| C11 | C12 | 1.400470 |
| C12 | C18 | 1.498418 |
| C12 | C16 | 1.388070 |
| C13 | C21 | 1.498177 |
| C13 | C17 | 1.391268 |
| C14 | C15 | 1.480033 |
| C14 | C20 | 1.371938 |
| C16 | H30 | 1.082089 |
| C16 | C19 | 1.383174 |
| C17 | C19 | 1.381703 |
| C17 | H31 | 1.081666 |
| C18 | H32 | 1.091161 |
| C18 | H33 | 1.092326 |
| C18 | H34 | 1.087821 |
| C20 | H35 | 1.077820 |
| C20 | C23 | 1.402204 |
| C22 | C24 | 1.388268 |
| C24 | C25 | 1.385532 |
| C25 | H37 | 1.081273 |
| C25 | C27 | 1.383527 |
| C26 | H38 | 1.082181 |
| C26 | C27 | 1.385187 |
| C27 | H39 | 1.080619 |
| C28 | H41 | 1.085848 |
| C28 | H42 | 1.091580 |
| C28 | H40 | 1.088915 |
Solvation input
| CPCM Dielectric | -0.06256480Eh |
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 | -4613.32733849 | Eh |
| Nuclear Repulsion | 3404.68625838 | Eh |
| Electronic Energy | -8018.01359687 | Eh |
| One Electron Energy | -13155.48344075 | Eh |
| Two Electron Energy | 5137.46984388 | Eh |
| Potential Energy | -9217.12088122 | Eh |
| Kinetic Energy | 4603.79354273 | Eh |
| Virial Ratio | 2.00207086 | |
| Dispersion correction | -0.026056628 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.51821 | -57.07611 | 1.44210 |
| y | 27.72500 | -27.90000 | -0.17500 |
| z | 18.21750 | -17.08543 | 1.13208 |
| μ [Debye] | 4.68125 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.32733849 | Eh |
| Final Single Point Energy | -4613.35339511 | |
| CPCM Dielectric | -0.0625648 | Eh |
| Nuclear Repulsion | 3404.68625838 | Eh |
| Dispersion correction | -0.026056628 | Eh |
Report data
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