GENERAL INFO
| Title: | Tetraniliprole_CONF229_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347919 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H16ClF3N10O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C31 | 1.719553 |
| F2 | C37 | 1.330820 |
| F3 | C37 | 1.329923 |
| F4 | C37 | 1.334692 |
| O5 | C22 | 1.216100 |
| O6 | C30 | 1.223163 |
| N7 | N9 | 1.329396 |
| N7 | C17 | 1.365145 |
| N7 | C25 | 1.409720 |
| N8 | H42 | 1.013441 |
| N8 | C19 | 1.396986 |
| N8 | C22 | 1.354904 |
| N9 | C18 | 1.314252 |
| N10 | N12 | 1.302065 |
| N10 | C21 | 1.455630 |
| N10 | N13 | 1.302428 |
| N11 | C34 | 1.324748 |
| N11 | C25 | 1.315786 |
| N12 | C33 | 1.309856 |
| N13 | N15 | 1.289720 |
| N14 | C30 | 1.336056 |
| N14 | H49 | 1.007281 |
| N14 | C38 | 1.443148 |
| N15 | C33 | 1.333718 |
| N16 | C36 | 1.151778 |
| C17 | C20 | 1.369002 |
| C17 | C22 | 1.484287 |
| C18 | C21 | 1.489709 |
| C18 | C20 | 1.404602 |
| C19 | C24 | 1.401754 |
| C19 | C23 | 1.403457 |
| C20 | H39 | 1.077631 |
| C21 | H41 | 1.088958 |
| C21 | H40 | 1.087496 |
| C23 | C29 | 1.498019 |
| C23 | C26 | 1.384056 |
| C24 | C30 | 1.502147 |
| C24 | C27 | 1.386387 |
| C25 | C31 | 1.393929 |
| C26 | H43 | 1.082497 |
| C26 | C28 | 1.391224 |
| C27 | C28 | 1.389155 |
| C27 | H44 | 1.082054 |
| C28 | C36 | 1.424791 |
| C29 | H45 | 1.088355 |
| C29 | H46 | 1.093394 |
| C29 | H47 | 1.089209 |
| C31 | C32 | 1.384712 |
| C32 | H48 | 1.081759 |
| C32 | C35 | 1.383753 |
| C33 | C37 | 1.490565 |
| C34 | H50 | 1.082655 |
| C34 | C35 | 1.383853 |
| C35 | H51 | 1.080665 |
| C38 | H52 | 1.091170 |
| C38 | H53 | 1.090033 |
| C38 | H54 | 1.086554 |
Solvation input
| CPCM Dielectric | -0.06663841Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2305.86126181 | Eh |
| Nuclear Repulsion | 4614.04373955 | Eh |
| Electronic Energy | -6919.90500136 | Eh |
| One Electron Energy | -12338.58192820 | Eh |
| Two Electron Energy | 5418.67692684 | Eh |
| Potential Energy | -4604.05845706 | Eh |
| Kinetic Energy | 2298.19719525 | Eh |
| Virial Ratio | 2.00333482 | |
| Dispersion correction | -0.041290487 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.57454 | -36.91024 | 2.66430 |
| y | -10.63637 | 8.65679 | -1.97958 |
| z | -14.33573 | 14.61741 | 0.28168 |
| μ [Debye] | 8.46712 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86126181 | Eh |
| Final Single Point Energy | -2305.9025523 | |
| CPCM Dielectric | -0.06663841 | Eh |
| Nuclear Repulsion | 4614.04373955 | Eh |
| Dispersion correction | -0.041290487 | Eh |
Report data
This HTML file
