GENERAL INFO
| Title: | Tetraniliprole_CONF264_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347910 |
| 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 | 1.719844 |
| F2 | C37 | 1.328611 |
| F3 | C37 | 1.335824 |
| F4 | C37 | 1.331647 |
| O5 | C22 | 1.217366 |
| O6 | C30 | 1.226540 |
| N7 | N9 | 1.322845 |
| N7 | C17 | 1.359527 |
| N7 | C25 | 1.418377 |
| N8 | C22 | 1.352041 |
| N8 | H42 | 1.010792 |
| N8 | C19 | 1.408888 |
| N9 | C18 | 1.317963 |
| N10 | N12 | 1.302007 |
| N10 | C21 | 1.456349 |
| N10 | N13 | 1.302447 |
| N11 | C25 | 1.312925 |
| N11 | C34 | 1.325518 |
| N12 | C33 | 1.310453 |
| N13 | N15 | 1.289766 |
| N14 | H49 | 1.007673 |
| N14 | C38 | 1.444613 |
| N14 | C30 | 1.333383 |
| N15 | C33 | 1.333341 |
| N16 | C36 | 1.151519 |
| C17 | C22 | 1.477102 |
| C17 | C20 | 1.373986 |
| C18 | C21 | 1.488871 |
| C18 | C20 | 1.403056 |
| C19 | C23 | 1.397796 |
| C19 | C24 | 1.401316 |
| C20 | H39 | 1.079143 |
| C21 | H41 | 1.087771 |
| C21 | H40 | 1.088473 |
| C23 | C29 | 1.496597 |
| C23 | C26 | 1.390458 |
| C24 | C27 | 1.383632 |
| C24 | C30 | 1.499262 |
| C25 | C31 | 1.389469 |
| C26 | H43 | 1.082661 |
| C26 | C28 | 1.388775 |
| C27 | H44 | 1.082365 |
| C27 | C28 | 1.391644 |
| C28 | C36 | 1.426685 |
| C29 | H47 | 1.089194 |
| C29 | H46 | 1.088905 |
| C29 | H45 | 1.090295 |
| C31 | C32 | 1.383592 |
| C32 | C35 | 1.384100 |
| C32 | H48 | 1.081547 |
| C33 | C37 | 1.490083 |
| C34 | C35 | 1.385094 |
| C34 | H50 | 1.082853 |
| C35 | H51 | 1.080971 |
| C38 | H52 | 1.091152 |
| C38 | H53 | 1.086375 |
| C38 | H54 | 1.089597 |
Solvation input
| CPCM Dielectric | -0.06016361Eh |
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 | -2305.87294132 | Eh |
| Nuclear Repulsion | 4297.50548625 | Eh |
| Electronic Energy | -6603.37842756 | Eh |
| One Electron Energy | -11707.50753425 | Eh |
| Two Electron Energy | 5104.12910668 | Eh |
| Potential Energy | -4604.03124281 | Eh |
| Kinetic Energy | 2298.15830150 | Eh |
| Virial Ratio | 2.00335688 | |
| Dispersion correction | -0.029673723 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.13190 | -39.14094 | 1.99096 |
| y | 9.64617 | -8.13745 | 1.50873 |
| z | -20.33359 | 20.02922 | -0.30437 |
| μ [Debye] | 6.39647 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.87294132 | Eh |
| Final Single Point Energy | -2305.90261504 | |
| CPCM Dielectric | -0.06016361 | Eh |
| Nuclear Repulsion | 4297.50548625 | Eh |
| Dispersion correction | -0.029673723 | Eh |
Report data
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