GENERAL INFO
| Title: | Chlorantraniliprole_CONF44_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348145 |
| 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 | 1.856610 |
| Cl2 | C19 | 1.726760 |
| Cl3 | C24 | 1.712596 |
| O4 | C15 | 1.210974 |
| O5 | C21 | 1.219456 |
| N6 | C15 | 1.362386 |
| N6 | H29 | 1.012437 |
| N6 | C11 | 1.403726 |
| N7 | N8 | 1.325122 |
| N7 | C22 | 1.418736 |
| N7 | C14 | 1.353969 |
| N8 | C23 | 1.311871 |
| N9 | C21 | 1.347739 |
| N9 | H36 | 1.004690 |
| N9 | C28 | 1.443615 |
| N10 | C26 | 1.323981 |
| N10 | C22 | 1.309679 |
| C11 | C12 | 1.399325 |
| C11 | C13 | 1.400944 |
| C12 | C18 | 1.497723 |
| C12 | C16 | 1.390249 |
| C13 | C21 | 1.496904 |
| C13 | C17 | 1.388961 |
| C14 | C15 | 1.476389 |
| C14 | C20 | 1.375747 |
| C16 | C19 | 1.381779 |
| C16 | H30 | 1.082134 |
| C17 | H31 | 1.081785 |
| C17 | C19 | 1.381667 |
| C18 | H33 | 1.088963 |
| C18 | H32 | 1.089638 |
| C18 | H34 | 1.089466 |
| C20 | C23 | 1.400724 |
| C20 | H35 | 1.076567 |
| C22 | C24 | 1.389716 |
| C24 | C25 | 1.382671 |
| C25 | C27 | 1.384670 |
| C25 | H37 | 1.081045 |
| C26 | C27 | 1.385143 |
| C26 | H38 | 1.083054 |
| C27 | H39 | 1.080955 |
| C28 | H40 | 1.091369 |
| C28 | H42 | 1.087217 |
| C28 | H41 | 1.087393 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.30011444 | Eh |
| Nuclear Repulsion | 3355.81716624 | Eh |
| Electronic Energy | -7969.11728069 | Eh |
| One Electron Energy | -13055.67116717 | Eh |
| Two Electron Energy | 5086.55388648 | Eh |
| Potential Energy | -9217.16605849 | Eh |
| Kinetic Energy | 4603.86594405 | Eh |
| Virial Ratio | 2.00204918 | |
| Dispersion correction | -0.023457158 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 57.08399 | -55.55958 | 1.52441 |
| y | -11.32870 | 11.03597 | -0.29272 |
| z | -25.39971 | 24.24186 | -1.15784 |
| μ [Debye] | 4.92224 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.30011444 | Eh |
| Final Single Point Energy | -4613.3235716 | |
| Nuclear Repulsion | 3355.81716624 | Eh |
| Dispersion correction | -0.023457158 | Eh |
Report data
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