GENERAL INFO
| Title: | Flumethrin_CONF48_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460047 |
| 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 | 1.738128 |
| Cl2 | C26 | 1.725533 |
| F3 | C29 | 1.330554 |
| O4 | C14 | 1.346130 |
| O4 | C16 | 1.422487 |
| O5 | C14 | 1.200250 |
| O6 | C27 | 1.352104 |
| O6 | C30 | 1.370000 |
| N7 | C21 | 1.148400 |
| C8 | C11 | 1.510877 |
| C8 | C12 | 1.508739 |
| C8 | C10 | 1.515079 |
| C8 | C9 | 1.500917 |
| C9 | C13 | 1.466091 |
| C9 | C10 | 1.517628 |
| C9 | H36 | 1.083903 |
| C10 | H37 | 1.084124 |
| C10 | C14 | 1.476177 |
| C11 | H39 | 1.091232 |
| C11 | H38 | 1.089434 |
| C11 | H40 | 1.090844 |
| C12 | H42 | 1.091479 |
| C12 | H43 | 1.091219 |
| C12 | H41 | 1.086637 |
| C13 | H44 | 1.084103 |
| C13 | C15 | 1.333872 |
| C15 | C17 | 1.470703 |
| C16 | C21 | 1.464780 |
| C16 | H45 | 1.094530 |
| C16 | C18 | 1.507877 |
| C17 | C19 | 1.394524 |
| C17 | C20 | 1.393726 |
| C18 | C25 | 1.385053 |
| C18 | C24 | 1.390983 |
| C19 | H46 | 1.082177 |
| C19 | C22 | 1.383776 |
| C20 | C23 | 1.383468 |
| C20 | H47 | 1.081476 |
| C22 | C26 | 1.385171 |
| C22 | H49 | 1.081084 |
| C23 | C26 | 1.385963 |
| C23 | H50 | 1.081050 |
| C24 | C27 | 1.385071 |
| C24 | H48 | 1.083828 |
| C25 | H51 | 1.081279 |
| C25 | C28 | 1.387120 |
| C27 | C29 | 1.393726 |
| C28 | C29 | 1.377121 |
| C28 | H52 | 1.081481 |
| C30 | C32 | 1.386313 |
| C30 | C31 | 1.388835 |
| C31 | C33 | 1.386176 |
| C31 | H53 | 1.082403 |
| C32 | H54 | 1.081946 |
| C32 | C34 | 1.386438 |
| C33 | H55 | 1.081732 |
| C33 | C35 | 1.387292 |
| C34 | H56 | 1.081888 |
| C34 | C35 | 1.386641 |
| C35 | H57 | 1.081404 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98554095 | Eh |
| Nuclear Repulsion | 3621.66694796 | Eh |
| Electronic Energy | -6002.65248891 | Eh |
| One Electron Energy | -10462.45056071 | Eh |
| Two Electron Energy | 4459.79807180 | Eh |
| Potential Energy | -4754.54053104 | Eh |
| Kinetic Energy | 2373.55499008 | Eh |
| Virial Ratio | 2.00313056 | |
| Dispersion correction | -0.028659462 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.75354 | 11.95161 | 0.19807 |
| y | -15.10767 | 15.23707 | 0.12939 |
| z | -16.82818 | 15.83692 | -0.99126 |
| μ [Debye] | 2.59035 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98554095 | Eh |
| Final Single Point Energy | -2381.01420041 | |
| Nuclear Repulsion | 3621.66694796 | Eh |
| Dispersion correction | -0.028659462 | Eh |
Report data
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