GENERAL INFO
| Title: | Chlorantraniliprole_CONF26_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348156 |
| 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 | 1.855907 |
| Cl2 | C19 | 1.726775 |
| Cl3 | C24 | 1.715261 |
| O4 | C15 | 1.211118 |
| O5 | C21 | 1.220380 |
| N6 | H29 | 1.012455 |
| N6 | C15 | 1.362336 |
| N6 | C11 | 1.404189 |
| N7 | C14 | 1.356262 |
| N7 | N8 | 1.325245 |
| N7 | C22 | 1.419346 |
| N8 | C23 | 1.311318 |
| N9 | H36 | 1.004618 |
| N9 | C28 | 1.443855 |
| N9 | C21 | 1.346759 |
| N10 | C26 | 1.323621 |
| N10 | C22 | 1.309487 |
| C11 | C13 | 1.402210 |
| C11 | C12 | 1.398718 |
| C12 | C16 | 1.390816 |
| C12 | C18 | 1.497504 |
| C13 | C17 | 1.388691 |
| C13 | C21 | 1.497051 |
| C14 | C15 | 1.477251 |
| C14 | C20 | 1.375697 |
| C16 | C19 | 1.381433 |
| C16 | H30 | 1.082173 |
| C17 | H31 | 1.081830 |
| C17 | C19 | 1.381901 |
| C18 | H33 | 1.089544 |
| C18 | H32 | 1.089150 |
| C18 | H34 | 1.089075 |
| C20 | H35 | 1.076868 |
| C20 | C23 | 1.400381 |
| C22 | C24 | 1.390461 |
| C24 | C25 | 1.382108 |
| C25 | H37 | 1.081055 |
| C25 | C27 | 1.384709 |
| C26 | C27 | 1.385131 |
| C26 | H38 | 1.083035 |
| C27 | H39 | 1.080921 |
| C28 | H41 | 1.091285 |
| C28 | H42 | 1.086994 |
| C28 | H40 | 1.087666 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.30006486 | Eh |
| Nuclear Repulsion | 3378.23581135 | Eh |
| Electronic Energy | -7991.53587621 | Eh |
| One Electron Energy | -13100.43385512 | Eh |
| Two Electron Energy | 5108.89797891 | Eh |
| Potential Energy | -9217.15960957 | Eh |
| Kinetic Energy | 4603.85954472 | Eh |
| Virial Ratio | 2.00205057 | |
| Dispersion correction | -0.023574170 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.53509 | -54.92838 | 1.60671 |
| y | 15.31136 | -14.12350 | 1.18786 |
| z | -5.82530 | 6.26390 | 0.43860 |
| μ [Debye] | 5.19975 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.30006486 | Eh |
| Final Single Point Energy | -4613.32363903 | |
| Nuclear Repulsion | 3378.23581135 | Eh |
| Dispersion correction | -0.023574170 | Eh |
Report data
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