GENERAL INFO
| Title: | Flumethrin_CONF14_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460030 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C28H22Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.740969 |
| Cl2 | C26 | 1.725265 |
| F3 | C29 | 1.329374 |
| O4 | C14 | 1.346553 |
| O4 | C16 | 1.426578 |
| O5 | C14 | 1.199521 |
| O6 | C30 | 1.368886 |
| O6 | C27 | 1.352790 |
| N7 | C21 | 1.148296 |
| C8 | C10 | 1.511023 |
| C8 | C12 | 1.509980 |
| C8 | C11 | 1.511431 |
| C8 | C9 | 1.500364 |
| C9 | C13 | 1.465204 |
| C9 | H36 | 1.083051 |
| C9 | C10 | 1.524109 |
| C10 | H37 | 1.084107 |
| C10 | C14 | 1.477036 |
| C11 | H39 | 1.090977 |
| C11 | H40 | 1.090678 |
| C11 | H38 | 1.089550 |
| C12 | H41 | 1.091025 |
| C12 | H42 | 1.091008 |
| C12 | H43 | 1.086210 |
| C13 | C15 | 1.334219 |
| C13 | H44 | 1.084423 |
| C15 | C17 | 1.470282 |
| C16 | H45 | 1.094066 |
| C16 | C21 | 1.462424 |
| C16 | C18 | 1.508359 |
| C17 | C20 | 1.393642 |
| C17 | C19 | 1.394211 |
| C18 | C25 | 1.386405 |
| C18 | C24 | 1.391280 |
| C19 | C22 | 1.383083 |
| C19 | H46 | 1.081751 |
| C20 | C23 | 1.384443 |
| C20 | H47 | 1.082217 |
| C22 | H49 | 1.080952 |
| C22 | C26 | 1.386482 |
| C23 | H50 | 1.081055 |
| C23 | C26 | 1.385295 |
| C24 | H48 | 1.083736 |
| C24 | C27 | 1.384533 |
| C25 | C28 | 1.386665 |
| C25 | H51 | 1.082007 |
| C27 | C29 | 1.391214 |
| C28 | C29 | 1.377877 |
| C28 | H52 | 1.081507 |
| C30 | C31 | 1.386911 |
| C30 | C32 | 1.388936 |
| C31 | H53 | 1.081860 |
| C31 | C33 | 1.385617 |
| C32 | H54 | 1.082468 |
| C32 | C34 | 1.387268 |
| C33 | H55 | 1.081889 |
| C33 | C35 | 1.387125 |
| C34 | H56 | 1.082099 |
| C34 | C35 | 1.386744 |
| C35 | H57 | 1.081306 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98208264 | Eh |
| Nuclear Repulsion | 3989.66140020 | Eh |
| Electronic Energy | -6370.64348284 | Eh |
| One Electron Energy | -11197.86392988 | Eh |
| Two Electron Energy | 4827.22044705 | Eh |
| Potential Energy | -4754.54601934 | Eh |
| Kinetic Energy | 2373.56393670 | Eh |
| Virial Ratio | 2.00312532 | |
| Dispersion correction | -0.035596268 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.18560 | 8.36860 | 1.18300 |
| y | 25.53031 | -24.82608 | 0.70423 |
| z | -14.40871 | 14.07750 | -0.33121 |
| μ [Debye] | 3.59925 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98208264 | Eh |
| Final Single Point Energy | -2381.01767891 | |
| Nuclear Repulsion | 3989.6614002 | Eh |
| Dispersion correction | -0.035596268 | Eh |
Report data
This HTML file
