GENERAL INFO
| Title: | Chlorantraniliprole_CONF42_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348147 |
| 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 | 1.856524 |
| Cl2 | C19 | 1.727217 |
| Cl3 | C24 | 1.714657 |
| O4 | C15 | 1.211119 |
| O5 | C21 | 1.220323 |
| N6 | C11 | 1.405161 |
| N6 | H29 | 1.011736 |
| N6 | C15 | 1.361982 |
| N7 | C14 | 1.355047 |
| N7 | N8 | 1.325015 |
| N7 | C22 | 1.419347 |
| N8 | C23 | 1.311640 |
| N9 | H36 | 1.004631 |
| N9 | C28 | 1.444037 |
| N9 | C21 | 1.346494 |
| N10 | C22 | 1.309635 |
| N10 | C26 | 1.323404 |
| C11 | C12 | 1.397857 |
| C11 | C13 | 1.401638 |
| C12 | C18 | 1.497794 |
| C12 | C16 | 1.391175 |
| C13 | C21 | 1.497836 |
| C13 | C17 | 1.388286 |
| C14 | C15 | 1.477623 |
| C14 | C20 | 1.376324 |
| C16 | C19 | 1.381685 |
| C16 | H30 | 1.082200 |
| C17 | H31 | 1.081898 |
| C17 | C19 | 1.382357 |
| C18 | H34 | 1.089003 |
| C18 | H32 | 1.089084 |
| C18 | H33 | 1.089069 |
| C20 | C23 | 1.399967 |
| C20 | H35 | 1.076966 |
| C22 | C24 | 1.389838 |
| C24 | C25 | 1.382436 |
| C25 | H37 | 1.081092 |
| C25 | C27 | 1.384660 |
| C26 | C27 | 1.385389 |
| C26 | H38 | 1.083132 |
| C27 | H39 | 1.080989 |
| C28 | H41 | 1.087067 |
| C28 | H40 | 1.087724 |
| C28 | H42 | 1.091268 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.30015182 | Eh |
| Nuclear Repulsion | 3363.47913339 | Eh |
| Electronic Energy | -7976.77928521 | Eh |
| One Electron Energy | -13070.98870984 | Eh |
| Two Electron Energy | 5094.20942463 | Eh |
| Potential Energy | -9217.15827723 | Eh |
| Kinetic Energy | 4603.85812541 | Eh |
| Virial Ratio | 2.00205089 | |
| Dispersion correction | -0.023628360 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.97303 | -55.48480 | 1.48823 |
| y | -0.09911 | 0.02719 | -0.07192 |
| z | -20.18101 | 19.22096 | -0.96005 |
| μ [Debye] | 4.50530 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.30015182 | Eh |
| Final Single Point Energy | -4613.32378018 | |
| Nuclear Repulsion | 3363.47913339 | Eh |
| Dispersion correction | -0.023628360 | Eh |
Report data
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