GENERAL INFO
| Title: | Fluvalinate-tau_CONF26_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460121 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.732430 |
| F2 | C25 | 1.338615 |
| F3 | C25 | 1.338496 |
| F4 | C25 | 1.338785 |
| O5 | C16 | 1.432728 |
| O5 | C14 | 1.338815 |
| O6 | C14 | 1.196988 |
| O7 | C26 | 1.358006 |
| O7 | C30 | 1.368090 |
| N8 | C15 | 1.370917 |
| N8 | C11 | 1.442099 |
| N8 | H44 | 1.009038 |
| N9 | C27 | 1.148346 |
| C10 | C13 | 1.525802 |
| C10 | C12 | 1.524590 |
| C10 | H36 | 1.096328 |
| C10 | C11 | 1.535908 |
| C11 | H37 | 1.093480 |
| C11 | C14 | 1.527277 |
| C12 | H38 | 1.091864 |
| C12 | H40 | 1.090217 |
| C12 | H39 | 1.088696 |
| C13 | H41 | 1.091701 |
| C13 | H42 | 1.089670 |
| C13 | H43 | 1.090375 |
| C15 | C18 | 1.398069 |
| C15 | C17 | 1.405396 |
| C16 | H45 | 1.094040 |
| C16 | C19 | 1.508723 |
| C16 | C27 | 1.462947 |
| C17 | C21 | 1.378573 |
| C18 | H46 | 1.079807 |
| C18 | C22 | 1.380374 |
| C19 | C24 | 1.389876 |
| C19 | C23 | 1.386288 |
| C20 | C22 | 1.385290 |
| C20 | C25 | 1.493457 |
| C20 | C21 | 1.389455 |
| C21 | H47 | 1.081878 |
| C22 | H48 | 1.080246 |
| C23 | H49 | 1.081879 |
| C23 | C26 | 1.387863 |
| C24 | H50 | 1.082962 |
| C24 | C28 | 1.384504 |
| C26 | C29 | 1.388932 |
| C28 | H51 | 1.081586 |
| C28 | C29 | 1.386321 |
| C29 | H52 | 1.082284 |
| C30 | C32 | 1.388345 |
| C30 | C31 | 1.386420 |
| C31 | C33 | 1.386430 |
| C31 | H53 | 1.081955 |
| C32 | C34 | 1.385760 |
| C32 | H54 | 1.082764 |
| C33 | C35 | 1.386669 |
| C33 | H55 | 1.081893 |
| C34 | H56 | 1.081573 |
| C34 | C35 | 1.387059 |
| C35 | H57 | 1.081432 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10252773 | Eh |
| Nuclear Repulsion | 4087.00581771 | Eh |
| Electronic Energy | -6186.10834544 | Eh |
| One Electron Energy | -11007.83432561 | Eh |
| Two Electron Energy | 4821.72598017 | Eh |
| Potential Energy | -4190.98302284 | Eh |
| Kinetic Energy | 2091.88049511 | Eh |
| Virial Ratio | 2.00345241 | |
| Dispersion correction | -0.038700842 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.48690 | -31.19904 | 0.28785 |
| y | -0.08430 | 0.99316 | 0.90886 |
| z | -10.58991 | 9.91141 | -0.67851 |
| μ [Debye] | 2.97430 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10252773 | Eh |
| Final Single Point Energy | -2099.14122857 | |
| Nuclear Repulsion | 4087.00581771 | Eh |
| Dispersion correction | -0.038700842 | Eh |
Report data
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