GENERAL INFO
| Title: | Tetraniliprole_CONF270_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347906 |
| 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 | 1.720131 |
| F2 | C37 | 1.333937 |
| F3 | C37 | 1.327866 |
| F4 | C37 | 1.333717 |
| O5 | C22 | 1.217173 |
| O6 | C30 | 1.226439 |
| N7 | C17 | 1.357990 |
| N7 | N9 | 1.324554 |
| N7 | C25 | 1.417141 |
| N8 | C22 | 1.350489 |
| N8 | H42 | 1.010861 |
| N8 | C19 | 1.408650 |
| N9 | C18 | 1.316757 |
| N10 | N12 | 1.301475 |
| N10 | C21 | 1.453960 |
| N10 | N13 | 1.302666 |
| N11 | C34 | 1.325322 |
| N11 | C25 | 1.312819 |
| N12 | C33 | 1.310561 |
| N13 | N15 | 1.290238 |
| N14 | C38 | 1.444560 |
| N14 | C30 | 1.333418 |
| N14 | H49 | 1.007734 |
| N15 | C33 | 1.333134 |
| N16 | C36 | 1.151683 |
| C17 | C22 | 1.477469 |
| C17 | C20 | 1.372860 |
| C18 | C21 | 1.489339 |
| C18 | C20 | 1.404030 |
| C19 | C24 | 1.401467 |
| C19 | C23 | 1.397827 |
| C20 | H39 | 1.079380 |
| C21 | H40 | 1.088336 |
| C21 | H41 | 1.088961 |
| C23 | C26 | 1.389839 |
| C23 | C29 | 1.496475 |
| C24 | C27 | 1.383776 |
| C24 | C30 | 1.498898 |
| C25 | C31 | 1.389422 |
| C26 | C28 | 1.388956 |
| C26 | H43 | 1.082555 |
| C27 | C28 | 1.391345 |
| C27 | H44 | 1.082323 |
| C28 | C36 | 1.426485 |
| C29 | H47 | 1.089176 |
| C29 | H45 | 1.088806 |
| C29 | H46 | 1.090241 |
| C31 | C32 | 1.383663 |
| C32 | C35 | 1.384027 |
| C32 | H48 | 1.081673 |
| C33 | C37 | 1.491652 |
| C34 | H50 | 1.082769 |
| C34 | C35 | 1.385269 |
| C35 | H51 | 1.080906 |
| C38 | H54 | 1.090470 |
| C38 | H52 | 1.086035 |
| C38 | H53 | 1.089997 |
Solvation input
| CPCM Dielectric | -0.05989212Eh |
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 | -2305.87306389 | Eh |
| Nuclear Repulsion | 4318.78636491 | Eh |
| Electronic Energy | -6624.65942880 | Eh |
| One Electron Energy | -11750.12102494 | Eh |
| Two Electron Energy | 5125.46159614 | Eh |
| Potential Energy | -4604.04355777 | Eh |
| Kinetic Energy | 2298.17049388 | Eh |
| Virial Ratio | 2.00335161 | |
| Dispersion correction | -0.030054088 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.74576 | -32.94954 | 1.79622 |
| y | -32.17448 | 31.52177 | -0.65272 |
| z | -1.26636 | 3.13084 | 1.86447 |
| μ [Debye] | 6.78652 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.87306389 | Eh |
| Final Single Point Energy | -2305.90311798 | |
| CPCM Dielectric | -0.05989212 | Eh |
| Nuclear Repulsion | 4318.78636491 | Eh |
| Dispersion correction | -0.030054088 | Eh |
Report data
This HTML file
