GENERAL INFO
| Title: | Fluvalinate-tau_CONF133_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460192 |
| 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 | 1.735460 |
| F2 | C25 | 1.344887 |
| F3 | C25 | 1.337699 |
| F4 | C25 | 1.340003 |
| O5 | C14 | 1.336722 |
| O5 | C16 | 1.426991 |
| O6 | C14 | 1.202028 |
| O7 | C26 | 1.370439 |
| O7 | C30 | 1.373226 |
| N8 | H44 | 1.009752 |
| N8 | C15 | 1.364517 |
| N8 | C11 | 1.440525 |
| N9 | C27 | 1.149784 |
| C10 | C12 | 1.523320 |
| C10 | H36 | 1.095862 |
| C10 | C11 | 1.539287 |
| C10 | C13 | 1.524848 |
| C11 | H37 | 1.093279 |
| C11 | C14 | 1.523332 |
| C12 | H39 | 1.090321 |
| C12 | H40 | 1.091981 |
| C12 | H38 | 1.089392 |
| C13 | H41 | 1.091609 |
| C13 | H43 | 1.091512 |
| C13 | H42 | 1.089947 |
| C15 | C17 | 1.405372 |
| C15 | C18 | 1.402482 |
| C16 | H45 | 1.094376 |
| C16 | C19 | 1.507637 |
| C16 | C27 | 1.464631 |
| C17 | C21 | 1.379819 |
| C18 | C22 | 1.379209 |
| C18 | H46 | 1.080749 |
| C19 | C23 | 1.391139 |
| C19 | C24 | 1.387043 |
| C20 | C21 | 1.388531 |
| C20 | C25 | 1.489561 |
| C20 | C22 | 1.388970 |
| C21 | H47 | 1.081634 |
| C22 | H48 | 1.081851 |
| C23 | C26 | 1.385354 |
| C23 | H49 | 1.084523 |
| C24 | C28 | 1.388819 |
| C24 | H50 | 1.082197 |
| C26 | C29 | 1.388243 |
| C28 | H51 | 1.081508 |
| C28 | C29 | 1.384692 |
| C29 | H52 | 1.082319 |
| C30 | C31 | 1.389911 |
| C30 | C32 | 1.388686 |
| C31 | H53 | 1.082536 |
| C31 | C33 | 1.388313 |
| C32 | H54 | 1.082663 |
| C32 | C34 | 1.387779 |
| C33 | H55 | 1.082102 |
| C33 | C35 | 1.388339 |
| C34 | C35 | 1.388396 |
| C34 | H56 | 1.082016 |
| C35 | H57 | 1.081594 |
Solvation input
| CPCM Dielectric | -0.04163959Eh |
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 | -2099.12045319 | Eh |
| Nuclear Repulsion | 3995.03177902 | Eh |
| Electronic Energy | -6094.15223221 | Eh |
| One Electron Energy | -10823.16046186 | Eh |
| Two Electron Energy | 4729.00822965 | Eh |
| Potential Energy | -4190.89233275 | Eh |
| Kinetic Energy | 2091.77187956 | Eh |
| Virial Ratio | 2.00351309 | |
| Dispersion correction | -0.036447611 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.87800 | -30.77038 | 0.10762 |
| y | -17.52970 | 17.04209 | -0.48762 |
| z | 27.90855 | -25.68109 | 2.22746 |
| μ [Debye] | 5.80228 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.12045319 | Eh |
| Final Single Point Energy | -2099.1569008 | |
| CPCM Dielectric | -0.04163959 | Eh |
| Nuclear Repulsion | 3995.03177902 | Eh |
| Dispersion correction | -0.036447611 | Eh |
Report data
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