GENERAL INFO
| Title: | Flumethrin_CONF72_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419129 |
| 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 | 1.736622 |
| Cl2 | C26 | 1.724983 |
| F3 | C29 | 1.330117 |
| O4 | C14 | 1.346574 |
| O4 | C16 | 1.420177 |
| O5 | C14 | 1.200200 |
| O6 | C27 | 1.355726 |
| O6 | C30 | 1.367211 |
| N7 | C21 | 1.148297 |
| C8 | C10 | 1.522605 |
| C8 | C9 | 1.491536 |
| C8 | C11 | 1.510345 |
| C8 | C12 | 1.508392 |
| C9 | C10 | 1.507010 |
| C9 | C13 | 1.478429 |
| C9 | H36 | 1.087837 |
| C10 | H37 | 1.083982 |
| C10 | C14 | 1.475037 |
| C11 | H39 | 1.092006 |
| C11 | H40 | 1.091274 |
| C11 | H38 | 1.090390 |
| C12 | H41 | 1.091255 |
| C12 | H42 | 1.087177 |
| C12 | H43 | 1.091469 |
| C13 | H44 | 1.084923 |
| C13 | C15 | 1.332537 |
| C15 | C17 | 1.470170 |
| C16 | H45 | 1.095320 |
| C16 | C18 | 1.508801 |
| C16 | C21 | 1.464658 |
| C17 | C20 | 1.394244 |
| C17 | C19 | 1.393477 |
| C18 | C25 | 1.385102 |
| C18 | C24 | 1.389036 |
| C19 | C22 | 1.383218 |
| C19 | H46 | 1.081336 |
| C20 | C23 | 1.383650 |
| C20 | H47 | 1.082076 |
| C22 | C26 | 1.385853 |
| C22 | H49 | 1.080909 |
| C23 | C26 | 1.385620 |
| C23 | H50 | 1.081008 |
| C24 | H48 | 1.083807 |
| C24 | C27 | 1.385651 |
| C25 | H51 | 1.081530 |
| C25 | C28 | 1.385284 |
| C27 | C29 | 1.391021 |
| C28 | H52 | 1.081214 |
| C28 | C29 | 1.378673 |
| C30 | C31 | 1.388773 |
| C30 | C32 | 1.386814 |
| C31 | C33 | 1.386226 |
| C31 | H53 | 1.082535 |
| C32 | H54 | 1.081810 |
| C32 | C34 | 1.386077 |
| C33 | C35 | 1.386906 |
| C33 | H55 | 1.082590 |
| C34 | C35 | 1.386991 |
| C34 | H56 | 1.081841 |
| C35 | H57 | 1.081355 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98177750 | Eh |
| Nuclear Repulsion | 3767.23266786 | Eh |
| Electronic Energy | -6148.21444537 | Eh |
| One Electron Energy | -10753.32388260 | Eh |
| Two Electron Energy | 4605.10943724 | Eh |
| Potential Energy | -4754.55331034 | Eh |
| Kinetic Energy | 2373.57153283 | Eh |
| Virial Ratio | 2.00312198 | |
| Dispersion correction | -0.032208852 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.22842 | 5.99256 | 0.76413 |
| y | -9.50850 | 10.19326 | 0.68476 |
| z | -26.70238 | 25.21055 | -1.49184 |
| μ [Debye] | 4.60225 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.9817775 | Eh |
| Final Single Point Energy | -2381.01398635 | |
| Nuclear Repulsion | 3767.23266786 | Eh |
| Dispersion correction | -0.032208852 | Eh |
Report data
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