GENERAL INFO
| Title: | Flumethrin_CONF74_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460052 |
| 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 | 1.735691 |
| Cl2 | C26 | 1.725352 |
| F3 | C29 | 1.330677 |
| O4 | C16 | 1.415567 |
| O4 | C14 | 1.349690 |
| O5 | C14 | 1.199275 |
| O6 | C27 | 1.357314 |
| O6 | C30 | 1.368826 |
| N7 | C21 | 1.148407 |
| C8 | C12 | 1.508806 |
| C8 | C10 | 1.522958 |
| C8 | C11 | 1.509897 |
| C8 | C9 | 1.492343 |
| C9 | C13 | 1.478920 |
| C9 | H36 | 1.087682 |
| C9 | C10 | 1.506524 |
| C10 | H37 | 1.083827 |
| C10 | C14 | 1.473573 |
| C11 | H39 | 1.092225 |
| C11 | H40 | 1.091155 |
| C11 | H38 | 1.090445 |
| C12 | H41 | 1.091429 |
| C12 | H42 | 1.087017 |
| C12 | H43 | 1.091041 |
| C13 | C15 | 1.331990 |
| C13 | H44 | 1.085218 |
| C15 | C17 | 1.470495 |
| C16 | C21 | 1.465306 |
| C16 | C18 | 1.511219 |
| C16 | H45 | 1.095137 |
| C17 | C19 | 1.393451 |
| C17 | C20 | 1.393722 |
| C18 | C25 | 1.385524 |
| C18 | C24 | 1.388702 |
| C19 | C22 | 1.383403 |
| C19 | H46 | 1.081611 |
| C20 | C23 | 1.384075 |
| C20 | H47 | 1.082195 |
| C22 | C26 | 1.386432 |
| C22 | H49 | 1.080995 |
| C23 | C26 | 1.385390 |
| C23 | H50 | 1.081066 |
| C24 | H48 | 1.083430 |
| C24 | C27 | 1.384957 |
| C25 | H51 | 1.082077 |
| C25 | C28 | 1.386561 |
| C27 | C29 | 1.390516 |
| C28 | H52 | 1.081379 |
| C28 | C29 | 1.379310 |
| C30 | C32 | 1.386358 |
| C30 | C31 | 1.388764 |
| C31 | H53 | 1.082917 |
| C31 | C33 | 1.386346 |
| C32 | H54 | 1.081965 |
| C32 | C34 | 1.386959 |
| C33 | H55 | 1.082321 |
| C33 | C35 | 1.387717 |
| C34 | C35 | 1.387003 |
| C34 | H56 | 1.081856 |
| C35 | H57 | 1.081538 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98171523 | Eh |
| Nuclear Repulsion | 3784.45638869 | Eh |
| Electronic Energy | -6165.43810392 | Eh |
| One Electron Energy | -10787.78271788 | Eh |
| Two Electron Energy | 4622.34461396 | Eh |
| Potential Energy | -4754.54400958 | Eh |
| Kinetic Energy | 2373.56229434 | Eh |
| Virial Ratio | 2.00312586 | |
| Dispersion correction | -0.032891017 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.00115 | 6.67100 | 0.66985 |
| y | -5.22837 | 5.90808 | 0.67971 |
| z | -26.74724 | 25.09432 | -1.65293 |
| μ [Debye] | 4.85136 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98171523 | Eh |
| Final Single Point Energy | -2381.01460625 | |
| Nuclear Repulsion | 3784.45638869 | Eh |
| Dispersion correction | -0.032891017 | Eh |
Report data
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