GENERAL INFO
| Title: | Flumethrin_CONF8_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419126 |
| 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 | 1.741087 |
| Cl2 | C26 | 1.726564 |
| F3 | C29 | 1.330154 |
| O4 | C14 | 1.354123 |
| O4 | C16 | 1.415682 |
| O5 | C14 | 1.197061 |
| O6 | C27 | 1.357370 |
| O6 | C30 | 1.370528 |
| N7 | C21 | 1.148580 |
| C8 | C9 | 1.496954 |
| C8 | C12 | 1.508397 |
| C8 | C10 | 1.512284 |
| C8 | C11 | 1.509812 |
| C9 | C13 | 1.467189 |
| C9 | H36 | 1.084336 |
| C9 | C10 | 1.522779 |
| C10 | H37 | 1.084393 |
| C10 | C14 | 1.473989 |
| C11 | H39 | 1.089585 |
| C11 | H40 | 1.090737 |
| C11 | H38 | 1.090821 |
| C12 | H41 | 1.090965 |
| C12 | H42 | 1.087038 |
| C12 | H43 | 1.091253 |
| C13 | H44 | 1.084513 |
| C13 | C15 | 1.333532 |
| C15 | C17 | 1.468034 |
| C16 | C21 | 1.467434 |
| C16 | H45 | 1.093997 |
| C16 | C18 | 1.514899 |
| C17 | C20 | 1.393067 |
| C17 | C19 | 1.393661 |
| C18 | C24 | 1.392345 |
| C18 | C25 | 1.384337 |
| C19 | H46 | 1.081539 |
| C19 | C22 | 1.382406 |
| C20 | H47 | 1.081661 |
| C20 | C23 | 1.383410 |
| C22 | H49 | 1.080650 |
| C22 | C26 | 1.384424 |
| C23 | H50 | 1.081099 |
| C23 | C26 | 1.386085 |
| C24 | C27 | 1.382176 |
| C24 | H48 | 1.082935 |
| C25 | C28 | 1.388023 |
| C25 | H51 | 1.081537 |
| C27 | C29 | 1.392052 |
| C28 | C29 | 1.377358 |
| C28 | H52 | 1.081466 |
| C30 | C31 | 1.387239 |
| C30 | C32 | 1.389350 |
| C31 | C33 | 1.388639 |
| C31 | H53 | 1.082605 |
| C32 | H54 | 1.082140 |
| C32 | C34 | 1.384491 |
| C33 | H55 | 1.081152 |
| C33 | C35 | 1.384087 |
| C34 | C35 | 1.387626 |
| C34 | H56 | 1.082096 |
| C35 | H57 | 1.081083 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.97947680 | Eh |
| Nuclear Repulsion | 4050.73484843 | Eh |
| Electronic Energy | -6431.71432524 | Eh |
| One Electron Energy | -11320.68692335 | Eh |
| Two Electron Energy | 4888.97259811 | Eh |
| Potential Energy | -4754.56263410 | Eh |
| Kinetic Energy | 2373.58315729 | Eh |
| Virial Ratio | 2.00311610 | |
| Dispersion correction | -0.038304557 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.39427 | 7.44803 | 1.05376 |
| y | 23.52523 | -23.04147 | 0.48376 |
| z | 0.18142 | -1.02729 | -0.84587 |
| μ [Debye] | 3.64809 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.9794768 | Eh |
| Final Single Point Energy | -2381.01778136 | |
| Nuclear Repulsion | 4050.73484843 | Eh |
| Dispersion correction | -0.038304557 | Eh |
Report data
This HTML file
