GENERAL INFO
| Title: | Chlorantraniliprole_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348115 |
| 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 | 1.856713 |
| Cl2 | C19 | 1.729723 |
| Cl3 | C24 | 1.720292 |
| O4 | C15 | 1.220898 |
| O5 | C21 | 1.230228 |
| N6 | C11 | 1.413075 |
| N6 | H29 | 1.010640 |
| N6 | C15 | 1.345056 |
| N7 | C22 | 1.417678 |
| N7 | N8 | 1.329222 |
| N7 | C14 | 1.355856 |
| N8 | C23 | 1.312212 |
| N9 | C21 | 1.331618 |
| N9 | H36 | 1.007805 |
| N9 | C28 | 1.445202 |
| N10 | C26 | 1.326644 |
| N10 | C22 | 1.313805 |
| C11 | C12 | 1.396060 |
| C11 | C13 | 1.397987 |
| C12 | C16 | 1.392952 |
| C12 | C18 | 1.496756 |
| C13 | C21 | 1.497721 |
| C13 | C17 | 1.386877 |
| C14 | C15 | 1.478534 |
| C14 | C20 | 1.373665 |
| C16 | C19 | 1.381114 |
| C16 | H30 | 1.082398 |
| C17 | H31 | 1.081754 |
| C17 | C19 | 1.384000 |
| C18 | H32 | 1.088357 |
| C18 | H33 | 1.088784 |
| C18 | H34 | 1.090389 |
| C20 | C23 | 1.399620 |
| C20 | H35 | 1.078038 |
| C22 | C24 | 1.388912 |
| C24 | C25 | 1.383934 |
| C25 | H37 | 1.081391 |
| C25 | C27 | 1.383760 |
| C26 | C27 | 1.384677 |
| C26 | H38 | 1.081967 |
| C27 | H39 | 1.080524 |
| C28 | H41 | 1.085576 |
| C28 | H40 | 1.090457 |
| C28 | H42 | 1.089127 |
Solvation input
| CPCM Dielectric | -0.05204098Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.32900560 | Eh |
| Nuclear Repulsion | 3386.44480695 | Eh |
| Electronic Energy | -7999.77381255 | Eh |
| One Electron Energy | -13117.90228355 | Eh |
| Two Electron Energy | 5118.12847100 | Eh |
| Potential Energy | -9217.12701431 | Eh |
| Kinetic Energy | 4603.79800870 | Eh |
| Virial Ratio | 2.00207025 | |
| Dispersion correction | -0.025027602 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.59913 | -50.52651 | 2.07262 |
| y | -8.38288 | 8.14755 | -0.23534 |
| z | -21.11592 | 20.04328 | -1.07264 |
| μ [Debye] | 5.96195 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.3290056 | Eh |
| Final Single Point Energy | -4613.35403321 | |
| CPCM Dielectric | -0.05204098 | Eh |
| Nuclear Repulsion | 3386.44480695 | Eh |
| Dispersion correction | -0.025027602 | Eh |
Report data
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