GENERAL INFO
| Title: | Cyantraniliprole_CONF69_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348055 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H14BrClN6O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C23 | 1.856334 |
| Cl2 | C24 | 1.718059 |
| O3 | C16 | 1.219385 |
| O4 | C20 | 1.227670 |
| N5 | H30 | 1.011233 |
| N5 | C11 | 1.401420 |
| N5 | C16 | 1.350114 |
| N6 | N7 | 1.326277 |
| N6 | C22 | 1.420366 |
| N6 | C14 | 1.357329 |
| N7 | C23 | 1.313294 |
| N8 | C20 | 1.333687 |
| N8 | H37 | 1.007884 |
| N8 | C29 | 1.444453 |
| N9 | C27 | 1.327492 |
| N9 | C22 | 1.312724 |
| N10 | C26 | 1.153924 |
| C11 | C12 | 1.401168 |
| C11 | C13 | 1.401160 |
| C12 | C15 | 1.385806 |
| C12 | C19 | 1.497414 |
| C13 | C20 | 1.499821 |
| C13 | C17 | 1.385839 |
| C14 | C16 | 1.473852 |
| C14 | C21 | 1.375995 |
| C15 | C18 | 1.390619 |
| C15 | H31 | 1.082055 |
| C17 | C18 | 1.390050 |
| C17 | H32 | 1.081746 |
| C18 | C26 | 1.424581 |
| C19 | H35 | 1.087989 |
| C19 | H33 | 1.090667 |
| C19 | H34 | 1.092275 |
| C21 | H36 | 1.077474 |
| C21 | C23 | 1.397242 |
| C22 | C24 | 1.387594 |
| C24 | C25 | 1.383219 |
| C25 | C28 | 1.384775 |
| C25 | H38 | 1.081403 |
| C27 | H39 | 1.081918 |
| C27 | C28 | 1.384327 |
| C28 | H40 | 1.080560 |
| C29 | H42 | 1.091004 |
| C29 | H41 | 1.085492 |
| C29 | H43 | 1.087870 |
Solvation input
| CPCM Dielectric | -0.07053230Eh |
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 | -4245.96520091 | Eh |
| Nuclear Repulsion | 3344.89217643 | Eh |
| Electronic Energy | -7590.85737734 | Eh |
| One Electron Energy | -12523.06642190 | Eh |
| Two Electron Energy | 4932.20904455 | Eh |
| Potential Energy | -8482.66414653 | Eh |
| Kinetic Energy | 4236.69894562 | Eh |
| Virial Ratio | 2.00218714 | |
| Dispersion correction | -0.024822075 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.38919 | 49.92497 | -1.46422 |
| y | -44.30752 | 44.24576 | -0.06176 |
| z | -21.79228 | 23.29079 | 1.49852 |
| μ [Debye] | 5.32766 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.96520091 | Eh |
| Final Single Point Energy | -4245.99002299 | |
| CPCM Dielectric | -0.0705323 | Eh |
| Nuclear Repulsion | 3344.89217643 | Eh |
| Dispersion correction | -0.024822075 | Eh |
Report data
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