GENERAL INFO
| Title: | Fluvalinate-tau_CONF4_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412238 |
| 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 | 1.735181 |
| F2 | C25 | 1.339273 |
| F3 | C25 | 1.339505 |
| F4 | C25 | 1.335423 |
| O5 | C16 | 1.431724 |
| O5 | C14 | 1.339504 |
| O6 | C14 | 1.196364 |
| O7 | C26 | 1.355996 |
| O7 | C30 | 1.368282 |
| N8 | C11 | 1.439197 |
| N8 | C15 | 1.369458 |
| N8 | H44 | 1.008377 |
| N9 | C27 | 1.148402 |
| C10 | C13 | 1.526152 |
| C10 | C12 | 1.525085 |
| C10 | H36 | 1.096728 |
| C10 | C11 | 1.538362 |
| C11 | H37 | 1.094587 |
| C11 | C14 | 1.526680 |
| C12 | H40 | 1.091720 |
| C12 | H39 | 1.090189 |
| C12 | H38 | 1.088744 |
| C13 | H43 | 1.089670 |
| C13 | H41 | 1.090126 |
| C13 | H42 | 1.091321 |
| C15 | C18 | 1.400256 |
| C15 | C17 | 1.404183 |
| C16 | H45 | 1.093942 |
| C16 | C27 | 1.462909 |
| C16 | C19 | 1.508373 |
| C17 | C21 | 1.379196 |
| C18 | H46 | 1.080316 |
| C18 | C22 | 1.380478 |
| C19 | C23 | 1.387181 |
| C19 | C24 | 1.390321 |
| C20 | C22 | 1.387023 |
| C20 | C25 | 1.494353 |
| C20 | C21 | 1.388189 |
| C21 | H47 | 1.081147 |
| C22 | H48 | 1.080824 |
| C23 | H49 | 1.082386 |
| C23 | C26 | 1.390012 |
| C24 | H50 | 1.082757 |
| C24 | C28 | 1.385139 |
| C26 | C29 | 1.387629 |
| C28 | H51 | 1.081868 |
| C28 | C29 | 1.385834 |
| C29 | H52 | 1.081521 |
| C30 | C31 | 1.387320 |
| C30 | C32 | 1.388539 |
| C31 | H53 | 1.082066 |
| C31 | C33 | 1.386040 |
| C32 | H54 | 1.081631 |
| C32 | C34 | 1.386112 |
| C33 | H55 | 1.081949 |
| C33 | C35 | 1.387068 |
| C34 | H56 | 1.082001 |
| C34 | C35 | 1.386890 |
| C35 | H57 | 1.081464 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10540098 | Eh |
| Nuclear Repulsion | 4132.24996487 | Eh |
| Electronic Energy | -6231.35536586 | Eh |
| One Electron Energy | -11098.26431436 | Eh |
| Two Electron Energy | 4866.90894850 | Eh |
| Potential Energy | -4190.97265032 | Eh |
| Kinetic Energy | 2091.86724934 | Eh |
| Virial Ratio | 2.00346014 | |
| Dispersion correction | -0.040099268 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.75334 | -35.15182 | 0.60152 |
| y | -2.67248 | 3.55564 | 0.88316 |
| z | -18.23647 | 17.47462 | -0.76185 |
| μ [Debye] | 3.33568 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10540098 | Eh |
| Final Single Point Energy | -2099.14550025 | |
| Nuclear Repulsion | 4132.24996487 | Eh |
| Dispersion correction | -0.040099268 | Eh |
Report data
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