GENERAL INFO
| Title: | Tetraniliprole_CONF265_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347909 |
| 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 | 1.718579 |
| F2 | C37 | 1.328918 |
| F3 | C37 | 1.333839 |
| F4 | C37 | 1.332619 |
| O5 | C22 | 1.215655 |
| O6 | C30 | 1.223783 |
| N7 | C17 | 1.356070 |
| N7 | C25 | 1.407714 |
| N7 | N9 | 1.330240 |
| N8 | H42 | 1.011481 |
| N8 | C19 | 1.402360 |
| N8 | C22 | 1.348240 |
| N9 | C18 | 1.311831 |
| N10 | N13 | 1.303506 |
| N10 | N12 | 1.302405 |
| N10 | C21 | 1.445580 |
| N11 | C34 | 1.324228 |
| N11 | C25 | 1.316941 |
| N12 | C33 | 1.307564 |
| N13 | N15 | 1.287752 |
| N14 | C30 | 1.335389 |
| N14 | H49 | 1.007525 |
| N14 | C38 | 1.443761 |
| N15 | C33 | 1.334707 |
| N16 | C36 | 1.151595 |
| C17 | C20 | 1.369269 |
| C17 | C22 | 1.480187 |
| C18 | C20 | 1.407825 |
| C18 | C21 | 1.493715 |
| C19 | C23 | 1.398026 |
| C19 | C24 | 1.397827 |
| C20 | H39 | 1.077980 |
| C21 | H40 | 1.089161 |
| C21 | H41 | 1.089297 |
| C23 | C26 | 1.386386 |
| C23 | C29 | 1.497275 |
| C24 | C30 | 1.501253 |
| C24 | C27 | 1.385479 |
| C25 | C31 | 1.392287 |
| C26 | H43 | 1.082400 |
| C26 | C28 | 1.391377 |
| C27 | C28 | 1.391385 |
| C27 | H44 | 1.082131 |
| C28 | C36 | 1.426183 |
| C29 | H46 | 1.092348 |
| C29 | H45 | 1.088284 |
| C29 | H47 | 1.091347 |
| C31 | C32 | 1.385946 |
| C32 | C35 | 1.383884 |
| C32 | H48 | 1.081868 |
| C33 | C37 | 1.488176 |
| C34 | C35 | 1.384413 |
| C34 | H50 | 1.082801 |
| C35 | H51 | 1.080800 |
| C38 | H52 | 1.089740 |
| C38 | H54 | 1.086367 |
| C38 | H53 | 1.091451 |
Solvation input
| CPCM Dielectric | -0.06446676Eh |
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 | -2305.87121474 | Eh |
| Nuclear Repulsion | 4340.77515003 | Eh |
| Electronic Energy | -6646.64636476 | Eh |
| One Electron Energy | -11795.49195855 | Eh |
| Two Electron Energy | 5148.84559378 | Eh |
| Potential Energy | -4604.07628813 | Eh |
| Kinetic Energy | 2298.20507339 | Eh |
| Virial Ratio | 2.00333571 | |
| Dispersion correction | -0.030371355 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.29015 | -48.60305 | 1.68710 |
| y | 3.13270 | -3.16288 | -0.03018 |
| z | -26.66973 | 26.90928 | 0.23955 |
| μ [Debye] | 4.33196 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.87121474 | Eh |
| Final Single Point Energy | -2305.90158609 | |
| CPCM Dielectric | -0.06446676 | Eh |
| Nuclear Repulsion | 4340.77515003 | Eh |
| Dispersion correction | -0.030371355 | Eh |
Report data
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