GENERAL INFO
| Title: | Chlorantraniliprole_CONF16_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348161 |
| 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 | 1.856231 |
| Cl2 | C19 | 1.726770 |
| Cl3 | C24 | 1.720319 |
| O4 | C15 | 1.209874 |
| O5 | C21 | 1.218461 |
| N6 | H29 | 1.011993 |
| N6 | C15 | 1.362703 |
| N6 | C11 | 1.407404 |
| N7 | C22 | 1.414023 |
| N7 | C14 | 1.355667 |
| N7 | N8 | 1.328916 |
| N8 | C23 | 1.308634 |
| N9 | H36 | 1.004691 |
| N9 | C28 | 1.442390 |
| N9 | C21 | 1.348690 |
| N10 | C22 | 1.310754 |
| N10 | C26 | 1.321985 |
| C11 | C12 | 1.397734 |
| C11 | C13 | 1.399125 |
| C12 | C16 | 1.390036 |
| C12 | C18 | 1.496868 |
| C13 | C17 | 1.389527 |
| C13 | C21 | 1.497486 |
| C14 | C20 | 1.372285 |
| C14 | C15 | 1.479376 |
| C16 | C19 | 1.382137 |
| C16 | H30 | 1.082067 |
| C17 | H31 | 1.081813 |
| C17 | C19 | 1.381740 |
| C18 | H32 | 1.088869 |
| C18 | H34 | 1.090087 |
| C18 | H33 | 1.089622 |
| C20 | H35 | 1.076341 |
| C20 | C23 | 1.404688 |
| C22 | C24 | 1.393072 |
| C24 | C25 | 1.382702 |
| C25 | H37 | 1.081004 |
| C25 | C27 | 1.383961 |
| C26 | C27 | 1.385294 |
| C26 | H38 | 1.083060 |
| C27 | H39 | 1.080808 |
| C28 | H41 | 1.091724 |
| C28 | H42 | 1.087217 |
| C28 | H40 | 1.087297 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.29823606 | Eh |
| Nuclear Repulsion | 3426.78527323 | Eh |
| Electronic Energy | -8040.08350928 | Eh |
| One Electron Energy | -13197.25860856 | Eh |
| Two Electron Energy | 5157.17509928 | Eh |
| Potential Energy | -9217.16152203 | Eh |
| Kinetic Energy | 4603.86328597 | Eh |
| Virial Ratio | 2.00204935 | |
| Dispersion correction | -0.025255578 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.21546 | -54.60353 | 1.61192 |
| y | 25.33581 | -23.90970 | 1.42611 |
| z | 3.45467 | -2.91086 | 0.54380 |
| μ [Debye] | 5.64245 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.29823606 | Eh |
| Final Single Point Energy | -4613.32349163 | |
| Nuclear Repulsion | 3426.78527323 | Eh |
| Dispersion correction | -0.025255578 | Eh |
Report data
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