GENERAL INFO
| Title: | Cyantraniliprole_CONF24_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348063 |
| 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 | 1.856749 |
| Cl2 | C24 | 1.721480 |
| O3 | C16 | 1.219340 |
| O4 | C20 | 1.230199 |
| N5 | H30 | 1.012402 |
| N5 | C16 | 1.349173 |
| N5 | C11 | 1.406494 |
| N6 | C22 | 1.417077 |
| N6 | N7 | 1.329507 |
| N6 | C14 | 1.355968 |
| N7 | C23 | 1.311803 |
| N8 | H37 | 1.007749 |
| N8 | C20 | 1.331369 |
| N8 | C29 | 1.445979 |
| N9 | C22 | 1.313905 |
| N9 | C27 | 1.326572 |
| N10 | C26 | 1.153388 |
| C11 | C13 | 1.402762 |
| C11 | C12 | 1.398566 |
| C12 | C19 | 1.496709 |
| C12 | C15 | 1.389396 |
| C13 | C17 | 1.383576 |
| C13 | C20 | 1.497557 |
| C14 | C21 | 1.372848 |
| C14 | C16 | 1.476618 |
| C15 | H31 | 1.082307 |
| C15 | C18 | 1.388505 |
| C17 | H32 | 1.081805 |
| C17 | C18 | 1.391014 |
| C18 | C26 | 1.425113 |
| C19 | H34 | 1.088997 |
| C19 | H35 | 1.090343 |
| C19 | H33 | 1.088811 |
| C21 | C23 | 1.400462 |
| C21 | H36 | 1.077496 |
| C22 | C24 | 1.389806 |
| C24 | C25 | 1.383826 |
| C25 | C28 | 1.384049 |
| C25 | H38 | 1.081372 |
| C27 | C28 | 1.384239 |
| C27 | H39 | 1.081935 |
| C28 | H40 | 1.080522 |
| C29 | H43 | 1.085492 |
| C29 | H42 | 1.090190 |
| C29 | H41 | 1.089304 |
Solvation input
| CPCM Dielectric | -0.06100620Eh |
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 | -4245.96662723 | Eh |
| Nuclear Repulsion | 3346.56074698 | Eh |
| Electronic Energy | -7592.52737421 | Eh |
| One Electron Energy | -12525.46462481 | Eh |
| Two Electron Energy | 4932.93725060 | Eh |
| Potential Energy | -8482.66754582 | Eh |
| Kinetic Energy | 4236.70091859 | Eh |
| Virial Ratio | 2.00218701 | |
| Dispersion correction | -0.025001091 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.67856 | 60.75315 | -0.92541 |
| y | 11.47843 | -9.45637 | 2.02206 |
| z | -29.33140 | 28.68849 | -0.64291 |
| μ [Debye] | 5.88384 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.96662723 | Eh |
| Final Single Point Energy | -4245.99162832 | |
| CPCM Dielectric | -0.0610062 | Eh |
| Nuclear Repulsion | 3346.56074698 | Eh |
| Dispersion correction | -0.025001091 | Eh |
Report data
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