GENERAL INFO
| Title: | Chlorantraniliprole_CONF87_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348143 |
| 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 | 1.854174 |
| Cl2 | C19 | 1.726683 |
| Cl3 | C24 | 1.710001 |
| O4 | C15 | 1.207253 |
| O5 | C21 | 1.214251 |
| N6 | C11 | 1.414471 |
| N6 | C15 | 1.361047 |
| N6 | H29 | 1.008484 |
| N7 | C14 | 1.356174 |
| N7 | N8 | 1.332783 |
| N7 | C22 | 1.407706 |
| N8 | C23 | 1.306972 |
| N9 | C28 | 1.443641 |
| N9 | C21 | 1.349449 |
| N9 | H36 | 1.008795 |
| N10 | C22 | 1.317662 |
| N10 | C26 | 1.323245 |
| C11 | C12 | 1.398159 |
| C11 | C13 | 1.398797 |
| C12 | C16 | 1.388587 |
| C12 | C18 | 1.498358 |
| C13 | C17 | 1.389527 |
| C13 | C21 | 1.509304 |
| C14 | C20 | 1.369486 |
| C14 | C15 | 1.485049 |
| C16 | C19 | 1.383133 |
| C16 | H30 | 1.082040 |
| C17 | H31 | 1.080688 |
| C17 | C19 | 1.380101 |
| C18 | H34 | 1.088816 |
| C18 | H33 | 1.089780 |
| C18 | H32 | 1.089617 |
| C20 | H35 | 1.076540 |
| C20 | C23 | 1.408212 |
| C22 | C24 | 1.391833 |
| C24 | C25 | 1.385838 |
| C25 | C27 | 1.383410 |
| C25 | H37 | 1.081159 |
| C26 | C27 | 1.383961 |
| C26 | H38 | 1.082845 |
| C27 | H39 | 1.080447 |
| C28 | H42 | 1.091277 |
| C28 | H40 | 1.088812 |
| C28 | H41 | 1.087033 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.29632847 | Eh |
| Nuclear Repulsion | 3411.42103930 | Eh |
| Electronic Energy | -8024.71736777 | Eh |
| One Electron Energy | -13165.44044471 | Eh |
| Two Electron Energy | 5140.72307693 | Eh |
| Potential Energy | -9217.15756075 | Eh |
| Kinetic Energy | 4603.86123228 | Eh |
| Virial Ratio | 2.00204939 | |
| Dispersion correction | -0.026277468 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.47932 | -57.16877 | -0.68945 |
| y | 19.67906 | -18.73687 | 0.94219 |
| z | -3.22731 | 2.40852 | -0.81879 |
| μ [Debye] | 3.62462 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.29632847 | Eh |
| Final Single Point Energy | -4613.32260594 | |
| Nuclear Repulsion | 3411.4210393 | Eh |
| Dispersion correction | -0.026277468 | Eh |
Report data
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