GENERAL INFO
| Title: | Flumethrin_CONF13_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412334 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C28H22Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.741723 |
| Cl2 | C26 | 1.725038 |
| F3 | C29 | 1.328708 |
| O4 | C16 | 1.426236 |
| O4 | C14 | 1.347279 |
| O5 | C14 | 1.199813 |
| O6 | C27 | 1.357705 |
| O6 | C30 | 1.368821 |
| N7 | C21 | 1.148105 |
| C8 | C9 | 1.496944 |
| C8 | C10 | 1.511401 |
| C8 | C12 | 1.510336 |
| C8 | C11 | 1.511800 |
| C9 | C13 | 1.465646 |
| C9 | H36 | 1.083080 |
| C9 | C10 | 1.527575 |
| C10 | H37 | 1.083880 |
| C10 | C14 | 1.475909 |
| C11 | H38 | 1.089731 |
| C11 | H39 | 1.091186 |
| C11 | H40 | 1.090659 |
| C12 | H42 | 1.091092 |
| C12 | H43 | 1.091092 |
| C12 | H41 | 1.086229 |
| C13 | C15 | 1.334808 |
| C13 | H44 | 1.084172 |
| C15 | C17 | 1.469573 |
| C16 | C21 | 1.462787 |
| C16 | C18 | 1.508976 |
| C16 | H45 | 1.093846 |
| C17 | C20 | 1.394450 |
| C17 | C19 | 1.394362 |
| C18 | C25 | 1.389633 |
| C18 | C24 | 1.389826 |
| C19 | C22 | 1.383498 |
| C19 | H46 | 1.081883 |
| C20 | C23 | 1.383742 |
| C20 | H47 | 1.082085 |
| C22 | C26 | 1.386286 |
| C22 | H49 | 1.080967 |
| C23 | C26 | 1.385636 |
| C23 | H50 | 1.081077 |
| C24 | C27 | 1.384817 |
| C24 | H48 | 1.082779 |
| C25 | H51 | 1.082345 |
| C25 | C28 | 1.384347 |
| C27 | C29 | 1.388395 |
| C28 | H52 | 1.081566 |
| C28 | C29 | 1.380723 |
| C30 | C31 | 1.388091 |
| C30 | C32 | 1.389231 |
| C31 | H53 | 1.081377 |
| C31 | C33 | 1.389059 |
| C32 | C34 | 1.383691 |
| C32 | H54 | 1.081917 |
| C33 | H55 | 1.082474 |
| C33 | C35 | 1.384492 |
| C34 | H56 | 1.081977 |
| C34 | C35 | 1.388637 |
| C35 | H57 | 1.081352 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98077311 | Eh |
| Nuclear Repulsion | 4022.54117278 | Eh |
| Electronic Energy | -6403.52194589 | Eh |
| One Electron Energy | -11263.71015192 | Eh |
| Two Electron Energy | 4860.18820603 | Eh |
| Potential Energy | -4754.53930314 | Eh |
| Kinetic Energy | 2373.55853003 | Eh |
| Virial Ratio | 2.00312705 | |
| Dispersion correction | -0.036456198 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.95688 | 7.13176 | 1.17488 |
| y | 26.69538 | -25.79482 | 0.90056 |
| z | -12.46116 | 12.22413 | -0.23703 |
| μ [Debye] | 3.81061 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98077311 | Eh |
| Final Single Point Energy | -2381.01722931 | |
| Nuclear Repulsion | 4022.54117278 | Eh |
| Dispersion correction | -0.036456198 | Eh |
Report data
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