GENERAL INFO
| Title: | Chlorantraniliprole_CONF23_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348158 |
| 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 | 1.856321 |
| Cl2 | C19 | 1.726898 |
| Cl3 | C24 | 1.718467 |
| O4 | C15 | 1.210415 |
| O5 | C21 | 1.219645 |
| N6 | C11 | 1.405783 |
| N6 | H29 | 1.012707 |
| N6 | C15 | 1.362637 |
| N7 | C22 | 1.416879 |
| N7 | N8 | 1.327204 |
| N7 | C14 | 1.356339 |
| N8 | C23 | 1.310220 |
| N9 | H36 | 1.004670 |
| N9 | C28 | 1.443664 |
| N9 | C21 | 1.346814 |
| N10 | C26 | 1.322673 |
| N10 | C22 | 1.310120 |
| C11 | C12 | 1.397232 |
| C11 | C13 | 1.400779 |
| C12 | C18 | 1.497005 |
| C12 | C16 | 1.390906 |
| C13 | C17 | 1.388388 |
| C13 | C21 | 1.496950 |
| C14 | C15 | 1.478059 |
| C14 | C20 | 1.373856 |
| C16 | C19 | 1.381957 |
| C16 | H30 | 1.082113 |
| C17 | H31 | 1.081864 |
| C17 | C19 | 1.382324 |
| C18 | H33 | 1.089031 |
| C18 | H32 | 1.089539 |
| C18 | H34 | 1.089541 |
| C20 | C23 | 1.401984 |
| C20 | H35 | 1.076666 |
| C22 | C24 | 1.391751 |
| C24 | C25 | 1.382105 |
| C25 | H37 | 1.081004 |
| C25 | C27 | 1.384235 |
| C26 | H38 | 1.083026 |
| C26 | C27 | 1.384942 |
| C27 | H39 | 1.080845 |
| C28 | H42 | 1.086660 |
| C28 | H41 | 1.087179 |
| C28 | H40 | 1.091081 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.29946482 | Eh |
| Nuclear Repulsion | 3411.58080642 | Eh |
| Electronic Energy | -8024.88027124 | Eh |
| One Electron Energy | -13166.96232178 | Eh |
| Two Electron Energy | 5142.08205054 | Eh |
| Potential Energy | -9217.16770291 | Eh |
| Kinetic Energy | 4603.86823809 | Eh |
| Virial Ratio | 2.00204854 | |
| Dispersion correction | -0.024444781 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.95151 | -53.41088 | 1.54063 |
| y | 3.40763 | -3.81324 | -0.40561 |
| z | -21.12867 | 19.71296 | -1.41570 |
| μ [Debye] | 5.41724 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.29946482 | Eh |
| Final Single Point Energy | -4613.3239096 | |
| Nuclear Repulsion | 3411.58080642 | Eh |
| Dispersion correction | -0.024444781 | Eh |
Report data
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