GENERAL INFO
| Title: | Tetraniliprole_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347932 |
| 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 | 1.719723 |
| F2 | C37 | 1.334862 |
| F3 | C37 | 1.329962 |
| F4 | C37 | 1.330442 |
| O5 | C22 | 1.216198 |
| O6 | C30 | 1.223689 |
| N7 | C17 | 1.363956 |
| N7 | N9 | 1.327735 |
| N7 | C25 | 1.407698 |
| N8 | C22 | 1.355684 |
| N8 | H42 | 1.013375 |
| N8 | C19 | 1.398725 |
| N9 | C18 | 1.311932 |
| N10 | C21 | 1.451255 |
| N10 | N13 | 1.303543 |
| N10 | N12 | 1.301844 |
| N11 | C25 | 1.316096 |
| N11 | C34 | 1.324509 |
| N12 | C33 | 1.310662 |
| N13 | N15 | 1.287585 |
| N14 | H49 | 1.007689 |
| N14 | C30 | 1.335700 |
| N14 | C38 | 1.443282 |
| N15 | C33 | 1.334278 |
| N16 | C36 | 1.151700 |
| C17 | C20 | 1.371861 |
| C17 | C22 | 1.486153 |
| C18 | C20 | 1.404014 |
| C18 | C21 | 1.494578 |
| C19 | C24 | 1.402020 |
| C19 | C23 | 1.402418 |
| C20 | H39 | 1.077701 |
| C21 | H40 | 1.088561 |
| C21 | H41 | 1.089254 |
| C23 | C29 | 1.497496 |
| C23 | C26 | 1.385184 |
| C24 | C27 | 1.385753 |
| C24 | C30 | 1.501806 |
| C25 | C31 | 1.395497 |
| C26 | C28 | 1.390821 |
| C26 | H43 | 1.082360 |
| C27 | C28 | 1.389329 |
| C27 | H44 | 1.081948 |
| C28 | C36 | 1.424832 |
| C29 | H46 | 1.093293 |
| C29 | H47 | 1.088953 |
| C29 | H45 | 1.088372 |
| C31 | C32 | 1.384968 |
| C32 | C35 | 1.383689 |
| C32 | H48 | 1.081724 |
| C33 | C37 | 1.490895 |
| C34 | C35 | 1.383782 |
| C34 | H50 | 1.082721 |
| C35 | H51 | 1.080713 |
| C38 | H52 | 1.090458 |
| C38 | H54 | 1.090802 |
| C38 | H53 | 1.085221 |
Solvation input
| CPCM Dielectric | -0.06315193Eh |
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 | -2305.85978617 | Eh |
| Nuclear Repulsion | 4795.09749179 | Eh |
| Electronic Energy | -7100.95727796 | Eh |
| One Electron Energy | -12701.24615304 | Eh |
| Two Electron Energy | 5600.28887507 | Eh |
| Potential Energy | -4604.05529626 | Eh |
| Kinetic Energy | 2298.19551008 | Eh |
| Virial Ratio | 2.00333491 | |
| Dispersion correction | -0.043918035 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.58989 | -35.05678 | 1.53311 |
| y | 17.64192 | -17.34705 | 0.29487 |
| z | -15.06165 | 16.37221 | 1.31056 |
| μ [Debye] | 5.18112 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.85978617 | Eh |
| Final Single Point Energy | -2305.90370421 | |
| CPCM Dielectric | -0.06315193 | Eh |
| Nuclear Repulsion | 4795.09749179 | Eh |
| Dispersion correction | -0.043918035 | Eh |
Report data
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