GENERAL INFO
| Title: | Chlorantraniliprole_CONF99_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348139 |
| 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 | 1.854608 |
| Cl2 | C19 | 1.726638 |
| Cl3 | C24 | 1.710332 |
| O4 | C15 | 1.207510 |
| O5 | C21 | 1.213976 |
| N6 | C11 | 1.414510 |
| N6 | C15 | 1.360954 |
| N6 | H29 | 1.008552 |
| N7 | C14 | 1.355866 |
| N7 | N8 | 1.332639 |
| N7 | C22 | 1.408343 |
| N8 | C23 | 1.307138 |
| N9 | C21 | 1.350038 |
| N9 | C28 | 1.443361 |
| N9 | H36 | 1.007918 |
| N10 | C26 | 1.323514 |
| N10 | C22 | 1.317740 |
| C11 | C12 | 1.398065 |
| C11 | C13 | 1.398554 |
| C12 | C16 | 1.388552 |
| C12 | C18 | 1.498454 |
| C13 | C17 | 1.389824 |
| C13 | C21 | 1.509073 |
| C14 | C20 | 1.370010 |
| C14 | C15 | 1.484303 |
| C16 | C19 | 1.383369 |
| C16 | H30 | 1.082097 |
| C17 | H31 | 1.080764 |
| C17 | C19 | 1.380098 |
| C18 | H33 | 1.088910 |
| C18 | H32 | 1.090055 |
| C18 | H34 | 1.089641 |
| C20 | H35 | 1.076664 |
| C20 | C23 | 1.408005 |
| C22 | C24 | 1.391897 |
| C24 | C25 | 1.385694 |
| C25 | C27 | 1.383794 |
| C25 | H37 | 1.081256 |
| C26 | H38 | 1.083142 |
| C26 | C27 | 1.384152 |
| C27 | H39 | 1.080551 |
| C28 | H42 | 1.091829 |
| C28 | H40 | 1.088920 |
| C28 | H41 | 1.087255 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.29632467 | Eh |
| Nuclear Repulsion | 3407.25695405 | Eh |
| Electronic Energy | -8020.55327872 | Eh |
| One Electron Energy | -13157.13263084 | Eh |
| Two Electron Energy | 5136.57935212 | Eh |
| Potential Energy | -9217.14731884 | Eh |
| Kinetic Energy | 4603.85099416 | Eh |
| Virial Ratio | 2.00205162 | |
| Dispersion correction | -0.026191127 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.96423 | -56.67015 | -0.70592 |
| y | 20.65980 | -19.71022 | 0.94958 |
| z | -3.23348 | 2.43790 | -0.79558 |
| μ [Debye] | 3.62415 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.29632467 | Eh |
| Final Single Point Energy | -4613.3225158 | |
| Nuclear Repulsion | 3407.25695405 | Eh |
| Dispersion correction | -0.026191127 | Eh |
Report data
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