GENERAL INFO
| Title: | Chlorantraniliprole_CONF95_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348141 |
| 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 | 1.855221 |
| Cl2 | C19 | 1.725825 |
| Cl3 | C24 | 1.714336 |
| O4 | C15 | 1.212324 |
| O5 | C21 | 1.215289 |
| N6 | C11 | 1.419376 |
| N6 | C15 | 1.355289 |
| N6 | H29 | 1.007614 |
| N7 | C14 | 1.363078 |
| N7 | N8 | 1.332142 |
| N7 | C22 | 1.411657 |
| N8 | C23 | 1.308063 |
| N9 | C28 | 1.442126 |
| N9 | C21 | 1.341942 |
| N9 | H36 | 1.007426 |
| N10 | C22 | 1.316152 |
| N10 | C26 | 1.322973 |
| C11 | C13 | 1.389195 |
| C11 | C12 | 1.395968 |
| C12 | C16 | 1.387424 |
| C12 | C18 | 1.499101 |
| C13 | C17 | 1.387460 |
| C13 | C21 | 1.505328 |
| C14 | C15 | 1.483339 |
| C14 | C20 | 1.370440 |
| C16 | C19 | 1.385907 |
| C16 | H30 | 1.081856 |
| C17 | H31 | 1.081299 |
| C17 | C19 | 1.382212 |
| C18 | H32 | 1.090567 |
| C18 | H33 | 1.088339 |
| C18 | H34 | 1.091151 |
| C20 | H35 | 1.075814 |
| C20 | C23 | 1.403685 |
| C22 | C24 | 1.392769 |
| C24 | C25 | 1.386591 |
| C25 | H37 | 1.081143 |
| C25 | C27 | 1.382280 |
| C26 | H38 | 1.081003 |
| C26 | C27 | 1.386930 |
| C27 | H39 | 1.080505 |
| C28 | H40 | 1.087362 |
| C28 | H41 | 1.087740 |
| C28 | H42 | 1.091493 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.29421690 | Eh |
| Nuclear Repulsion | 3448.99026922 | Eh |
| Electronic Energy | -8062.28448612 | Eh |
| One Electron Energy | -13240.97975759 | Eh |
| Two Electron Energy | 5178.69527148 | Eh |
| Potential Energy | -9217.15625638 | Eh |
| Kinetic Energy | 4603.86203948 | Eh |
| Virial Ratio | 2.00204875 | |
| Dispersion correction | -0.027973269 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 60.45898 | -60.40193 | 0.05704 |
| y | 19.12458 | -18.48303 | 0.64155 |
| z | -3.60119 | 4.25191 | 0.65072 |
| μ [Debye] | 2.32721 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.2942169 | Eh |
| Final Single Point Energy | -4613.32219017 | |
| Nuclear Repulsion | 3448.99026922 | Eh |
| Dispersion correction | -0.027973269 | Eh |
Report data
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