GENERAL INFO
| Title: | Chlorantraniliprole_CONF28_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348155 |
| 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 | 1.856254 |
| Cl2 | C19 | 1.726893 |
| Cl3 | C24 | 1.712938 |
| O4 | C15 | 1.209453 |
| O5 | C21 | 1.219412 |
| N6 | C11 | 1.406324 |
| N6 | C15 | 1.359654 |
| N6 | H29 | 1.009273 |
| N7 | C22 | 1.412054 |
| N7 | N8 | 1.329000 |
| N7 | C14 | 1.353652 |
| N8 | C23 | 1.309777 |
| N9 | C21 | 1.347353 |
| N9 | H36 | 1.004817 |
| N9 | C28 | 1.443380 |
| N10 | C26 | 1.322442 |
| N10 | C22 | 1.313037 |
| C11 | C12 | 1.397068 |
| C11 | C13 | 1.399237 |
| C12 | C16 | 1.391052 |
| C12 | C18 | 1.497614 |
| C13 | C21 | 1.498038 |
| C13 | C17 | 1.388522 |
| C14 | C20 | 1.373749 |
| C14 | C15 | 1.481086 |
| C16 | C19 | 1.382131 |
| C16 | H30 | 1.082127 |
| C17 | H31 | 1.081858 |
| C17 | C19 | 1.382577 |
| C18 | H33 | 1.089341 |
| C18 | H34 | 1.089124 |
| C18 | H32 | 1.089555 |
| C20 | H35 | 1.077777 |
| C20 | C23 | 1.403672 |
| C22 | C24 | 1.391326 |
| C24 | C25 | 1.384267 |
| C25 | C27 | 1.384030 |
| C25 | H37 | 1.081234 |
| C26 | C27 | 1.385608 |
| C26 | H38 | 1.083202 |
| C27 | H39 | 1.080864 |
| C28 | H41 | 1.087065 |
| C28 | H40 | 1.087771 |
| C28 | H42 | 1.091493 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.30051994 | Eh |
| Nuclear Repulsion | 3359.09922509 | Eh |
| Electronic Energy | -7972.39974503 | Eh |
| One Electron Energy | -13062.28437854 | Eh |
| Two Electron Energy | 5089.88463352 | Eh |
| Potential Energy | -9217.16591002 | Eh |
| Kinetic Energy | 4603.86539009 | Eh |
| Virial Ratio | 2.00204939 | |
| Dispersion correction | -0.024002851 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.68347 | -55.42588 | 1.25760 |
| y | 0.77133 | -1.28699 | -0.51566 |
| z | -17.10414 | 16.35193 | -0.75222 |
| μ [Debye] | 3.94862 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.30051994 | Eh |
| Final Single Point Energy | -4613.32452279 | |
| Nuclear Repulsion | 3359.09922509 | Eh |
| Dispersion correction | -0.024002851 | Eh |
Report data
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