GENERAL INFO
| Title: | Chlorantraniliprole_CONF59_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348106 |
| 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 | 1.856895 |
| Cl2 | C19 | 1.730254 |
| Cl3 | C24 | 1.717332 |
| O4 | C15 | 1.220185 |
| O5 | C21 | 1.227967 |
| N6 | H29 | 1.011747 |
| N6 | C11 | 1.407344 |
| N6 | C15 | 1.344184 |
| N7 | C22 | 1.414344 |
| N7 | N8 | 1.330483 |
| N7 | C14 | 1.354669 |
| N8 | C23 | 1.311128 |
| N9 | H36 | 1.007448 |
| N9 | C28 | 1.444660 |
| N9 | C21 | 1.333621 |
| N10 | C26 | 1.325866 |
| N10 | C22 | 1.316024 |
| C11 | C12 | 1.397909 |
| C11 | C13 | 1.396621 |
| C12 | C16 | 1.389326 |
| C12 | C18 | 1.497718 |
| C13 | C17 | 1.390229 |
| C13 | C21 | 1.498850 |
| C14 | C20 | 1.371987 |
| C14 | C15 | 1.478039 |
| C16 | C19 | 1.382805 |
| C16 | H30 | 1.082139 |
| C17 | C19 | 1.382433 |
| C17 | H31 | 1.081748 |
| C18 | H33 | 1.087851 |
| C18 | H34 | 1.090938 |
| C18 | H32 | 1.092156 |
| C20 | H35 | 1.077416 |
| C20 | C23 | 1.402157 |
| C22 | C24 | 1.388235 |
| C24 | C25 | 1.385300 |
| C25 | C27 | 1.383466 |
| C25 | H37 | 1.081396 |
| C26 | H38 | 1.082024 |
| C26 | C27 | 1.385050 |
| C27 | H39 | 1.080497 |
| C28 | H42 | 1.085610 |
| C28 | H41 | 1.089397 |
| C28 | H40 | 1.090383 |
Solvation input
| CPCM Dielectric | -0.05844113Eh |
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 | -4613.32833994 | Eh |
| Nuclear Repulsion | 3374.09296208 | Eh |
| Electronic Energy | -7987.42130203 | Eh |
| One Electron Energy | -13094.29082741 | Eh |
| Two Electron Energy | 5106.86952538 | Eh |
| Potential Energy | -9217.12788742 | Eh |
| Kinetic Energy | 4603.79954748 | Eh |
| Virial Ratio | 2.00206977 | |
| Dispersion correction | -0.023761587 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 56.79246 | -54.57017 | 2.22229 |
| y | -3.60049 | 5.03937 | 1.43889 |
| z | -29.76615 | 28.47592 | -1.29023 |
| μ [Debye] | 7.48587 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.32833994 | Eh |
| Final Single Point Energy | -4613.35210153 | |
| CPCM Dielectric | -0.05844113 | Eh |
| Nuclear Repulsion | 3374.09296208 | Eh |
| Dispersion correction | -0.023761587 | Eh |
Report data
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