GENERAL INFO
| Title: | Cyantraniliprole_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348072 |
| 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 | 1.857411 |
| Cl2 | C24 | 1.721015 |
| O3 | C16 | 1.216876 |
| O4 | C20 | 1.223254 |
| N5 | C11 | 1.401462 |
| N5 | H30 | 1.011407 |
| N5 | C16 | 1.350842 |
| N6 | N7 | 1.328429 |
| N6 | C22 | 1.416857 |
| N6 | C14 | 1.356526 |
| N7 | C23 | 1.310841 |
| N8 | C20 | 1.336157 |
| N8 | C29 | 1.443427 |
| N8 | H37 | 1.007826 |
| N9 | C27 | 1.325057 |
| N9 | C22 | 1.312925 |
| N10 | C26 | 1.151756 |
| C11 | C12 | 1.399835 |
| C11 | C13 | 1.399071 |
| C12 | C15 | 1.386475 |
| C12 | C19 | 1.497650 |
| C13 | C20 | 1.500406 |
| C13 | C17 | 1.385072 |
| C14 | C16 | 1.475640 |
| C14 | C21 | 1.373000 |
| C15 | H31 | 1.082352 |
| C15 | C18 | 1.390976 |
| C17 | C18 | 1.390789 |
| C17 | H32 | 1.082048 |
| C18 | C26 | 1.425843 |
| C19 | H34 | 1.091234 |
| C19 | H35 | 1.092444 |
| C19 | H33 | 1.088353 |
| C21 | H36 | 1.077669 |
| C21 | C23 | 1.401519 |
| C22 | C24 | 1.390272 |
| C24 | C25 | 1.383639 |
| C25 | H38 | 1.081571 |
| C25 | C28 | 1.384007 |
| C27 | H39 | 1.082669 |
| C27 | C28 | 1.385244 |
| C28 | H40 | 1.080861 |
| C29 | H42 | 1.091837 |
| C29 | H43 | 1.088590 |
| C29 | H41 | 1.086487 |
Solvation input
| CPCM Dielectric | -0.05598515Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4245.96874287 | Eh |
| Nuclear Repulsion | 3347.77300856 | Eh |
| Electronic Energy | -7593.74175144 | Eh |
| One Electron Energy | -12528.20179192 | Eh |
| Two Electron Energy | 4934.46004049 | Eh |
| Potential Energy | -8482.68623815 | Eh |
| Kinetic Energy | 4236.71749528 | Eh |
| Virial Ratio | 2.00218359 | |
| Dispersion correction | -0.024837014 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -50.15790 | 48.61003 | -1.54787 |
| y | -42.72616 | 42.59136 | -0.13480 |
| z | -20.55955 | 22.27393 | 1.71439 |
| μ [Debye] | 5.88095 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.96874287 | Eh |
| Final Single Point Energy | -4245.99357989 | |
| CPCM Dielectric | -0.05598515 | Eh |
| Nuclear Repulsion | 3347.77300856 | Eh |
| Dispersion correction | -0.024837014 | Eh |
Report data
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