GENERAL INFO
| Title: | Fluvalinate-tau_CONF25_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/418980 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.735953 |
| F2 | C25 | 1.342246 |
| F3 | C25 | 1.336475 |
| F4 | C25 | 1.342337 |
| O5 | C16 | 1.432240 |
| O5 | C14 | 1.335968 |
| O6 | C14 | 1.202229 |
| O7 | C26 | 1.369234 |
| O7 | C30 | 1.372537 |
| N8 | C15 | 1.368965 |
| N8 | C11 | 1.442565 |
| N8 | H44 | 1.009222 |
| N9 | C27 | 1.149740 |
| C10 | C12 | 1.523572 |
| C10 | C13 | 1.524928 |
| C10 | H36 | 1.093744 |
| C10 | C11 | 1.541433 |
| C11 | H37 | 1.091936 |
| C11 | C14 | 1.523907 |
| C12 | H38 | 1.090684 |
| C12 | H39 | 1.090099 |
| C12 | H40 | 1.091051 |
| C13 | H42 | 1.091195 |
| C13 | H41 | 1.091132 |
| C13 | H43 | 1.090096 |
| C15 | C18 | 1.400267 |
| C15 | C17 | 1.405923 |
| C16 | C27 | 1.461662 |
| C16 | H45 | 1.093769 |
| C16 | C19 | 1.509090 |
| C17 | C21 | 1.377078 |
| C18 | H46 | 1.080969 |
| C18 | C22 | 1.380841 |
| C19 | C23 | 1.386393 |
| C19 | C24 | 1.391479 |
| C20 | C22 | 1.385824 |
| C20 | C25 | 1.487525 |
| C20 | C21 | 1.390602 |
| C21 | H47 | 1.082720 |
| C22 | H48 | 1.080454 |
| C23 | H49 | 1.082795 |
| C23 | C26 | 1.388918 |
| C24 | H50 | 1.083058 |
| C24 | C28 | 1.384677 |
| C26 | C29 | 1.385389 |
| C28 | H51 | 1.081458 |
| C28 | C29 | 1.387997 |
| C29 | H52 | 1.082373 |
| C30 | C32 | 1.389378 |
| C30 | C31 | 1.389589 |
| C31 | C33 | 1.388480 |
| C31 | H53 | 1.081739 |
| C32 | H54 | 1.082606 |
| C32 | C34 | 1.386488 |
| C33 | H55 | 1.082426 |
| C33 | C35 | 1.387318 |
| C34 | H56 | 1.082037 |
| C34 | C35 | 1.388846 |
| C35 | H57 | 1.081562 |
Solvation input
| CPCM Dielectric | -0.04201688Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.11862626 | Eh |
| Nuclear Repulsion | 4162.48721593 | Eh |
| Electronic Energy | -6261.60584219 | Eh |
| One Electron Energy | -11159.14767470 | Eh |
| Two Electron Energy | 4897.54183251 | Eh |
| Potential Energy | -4190.92193419 | Eh |
| Kinetic Energy | 2091.80330792 | Eh |
| Virial Ratio | 2.00349713 | |
| Dispersion correction | -0.041212967 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.98835 | -34.67279 | 1.31556 |
| y | -2.64792 | 3.92819 | 1.28027 |
| z | -16.13116 | 15.80149 | -0.32967 |
| μ [Debye] | 4.74062 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11862626 | Eh |
| Final Single Point Energy | -2099.15983923 | |
| CPCM Dielectric | -0.04201688 | Eh |
| Nuclear Repulsion | 4162.48721593 | Eh |
| Dispersion correction | -0.041212967 | Eh |
Report data
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