GENERAL INFO
| Title: | Chlorantraniliprole_CONF33_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348151 |
| 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 | 1.856562 |
| Cl2 | C19 | 1.726722 |
| Cl3 | C24 | 1.711722 |
| O4 | C15 | 1.209867 |
| O5 | C21 | 1.219043 |
| N6 | C11 | 1.405562 |
| N6 | C15 | 1.363246 |
| N6 | H29 | 1.012612 |
| N7 | N8 | 1.327075 |
| N7 | C14 | 1.353602 |
| N7 | C22 | 1.415574 |
| N8 | C23 | 1.310904 |
| N9 | C28 | 1.443568 |
| N9 | C21 | 1.347441 |
| N9 | H36 | 1.004506 |
| N10 | C22 | 1.311619 |
| N10 | C26 | 1.322745 |
| C11 | C13 | 1.400477 |
| C11 | C12 | 1.398284 |
| C12 | C16 | 1.390513 |
| C12 | C18 | 1.497214 |
| C13 | C17 | 1.388741 |
| C13 | C21 | 1.496687 |
| C14 | C20 | 1.374284 |
| C14 | C15 | 1.478127 |
| C16 | H30 | 1.082127 |
| C16 | C19 | 1.381631 |
| C17 | H31 | 1.081767 |
| C17 | C19 | 1.381892 |
| C18 | H32 | 1.089143 |
| C18 | H33 | 1.089826 |
| C18 | H34 | 1.089719 |
| C20 | H35 | 1.076578 |
| C20 | C23 | 1.402615 |
| C22 | C24 | 1.389778 |
| C24 | C25 | 1.383963 |
| C25 | H37 | 1.080905 |
| C25 | C27 | 1.383669 |
| C26 | H38 | 1.082936 |
| C26 | C27 | 1.385188 |
| C27 | H39 | 1.080845 |
| C28 | H41 | 1.087761 |
| C28 | H42 | 1.087044 |
| C28 | H40 | 1.090915 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.30034747 | Eh |
| Nuclear Repulsion | 3354.21451410 | Eh |
| Electronic Energy | -7967.51486158 | Eh |
| One Electron Energy | -13052.50633468 | Eh |
| Two Electron Energy | 5084.99147310 | Eh |
| Potential Energy | -9217.17010779 | Eh |
| Kinetic Energy | 4603.86976032 | Eh |
| Virial Ratio | 2.00204840 | |
| Dispersion correction | -0.023261276 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 62.05972 | -60.45538 | 1.60434 |
| y | 19.39834 | -18.31855 | 1.07980 |
| z | -5.27429 | 4.82008 | -0.45420 |
| μ [Debye] | 5.04927 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.30034747 | Eh |
| Final Single Point Energy | -4613.32360875 | |
| Nuclear Repulsion | 3354.2145141 | Eh |
| Dispersion correction | -0.023261276 | Eh |
Report data
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