GENERAL INFO
| Title: | Chlorantraniliprole_CONF85_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348144 |
| 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 | 1.854293 |
| Cl2 | C19 | 1.726775 |
| Cl3 | C24 | 1.709764 |
| O4 | C15 | 1.207047 |
| O5 | C21 | 1.213876 |
| N6 | C11 | 1.414972 |
| N6 | C15 | 1.361666 |
| N6 | H29 | 1.008574 |
| N7 | C22 | 1.407875 |
| N7 | C14 | 1.356734 |
| N7 | N8 | 1.332515 |
| N8 | C23 | 1.306976 |
| N9 | C28 | 1.443359 |
| N9 | C21 | 1.350741 |
| N9 | H36 | 1.009366 |
| N10 | C26 | 1.323318 |
| N10 | C22 | 1.317325 |
| C11 | C12 | 1.397711 |
| C11 | C13 | 1.398894 |
| C12 | C16 | 1.388755 |
| C12 | C18 | 1.498423 |
| C13 | C17 | 1.389577 |
| C13 | C21 | 1.508816 |
| C14 | C15 | 1.485330 |
| C14 | C20 | 1.369611 |
| C16 | C19 | 1.383163 |
| C16 | H30 | 1.082068 |
| C17 | H31 | 1.080714 |
| C17 | C19 | 1.379904 |
| C18 | H32 | 1.089646 |
| C18 | H33 | 1.088838 |
| C18 | H34 | 1.089731 |
| C20 | H35 | 1.076587 |
| C20 | C23 | 1.408408 |
| C22 | C24 | 1.391780 |
| C24 | C25 | 1.385721 |
| C25 | H37 | 1.081163 |
| C25 | C27 | 1.383197 |
| C26 | C27 | 1.383869 |
| C26 | H38 | 1.082758 |
| C27 | H39 | 1.080401 |
| C28 | H41 | 1.092051 |
| C28 | H42 | 1.087543 |
| C28 | H40 | 1.088624 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.29619619 | Eh |
| Nuclear Repulsion | 3414.60392116 | Eh |
| Electronic Energy | -8027.90011735 | Eh |
| One Electron Energy | -13171.82251793 | Eh |
| Two Electron Energy | 5143.92240058 | Eh |
| Potential Energy | -9217.16001152 | Eh |
| Kinetic Energy | 4603.86381533 | Eh |
| Virial Ratio | 2.00204880 | |
| Dispersion correction | -0.026332259 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.13632 | -56.86801 | -0.73169 |
| y | 19.25464 | -18.24231 | 1.01233 |
| z | 5.28321 | -4.62309 | 0.66013 |
| μ [Debye] | 3.59100 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.29619619 | Eh |
| Final Single Point Energy | -4613.32252845 | |
| Nuclear Repulsion | 3414.60392116 | Eh |
| Dispersion correction | -0.026332259 | Eh |
Report data
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