GENERAL INFO
| Title: | Fluvalinate-tau_CONF32_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412161 |
| 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 | 1.735049 |
| F2 | C25 | 1.343912 |
| F3 | C25 | 1.343693 |
| F4 | C25 | 1.337574 |
| O5 | C16 | 1.425639 |
| O5 | C14 | 1.336950 |
| O6 | C14 | 1.202552 |
| O7 | C30 | 1.373684 |
| O7 | C26 | 1.369664 |
| N8 | H44 | 1.010082 |
| N8 | C15 | 1.366593 |
| N8 | C11 | 1.443360 |
| N9 | C27 | 1.150319 |
| C10 | C12 | 1.523725 |
| C10 | C11 | 1.539635 |
| C10 | H36 | 1.095767 |
| C10 | C13 | 1.524426 |
| C11 | H37 | 1.093540 |
| C11 | C14 | 1.521374 |
| C12 | H40 | 1.089314 |
| C12 | H38 | 1.090335 |
| C12 | H39 | 1.091854 |
| C13 | H42 | 1.089910 |
| C13 | H41 | 1.091578 |
| C13 | H43 | 1.090916 |
| C15 | C17 | 1.407139 |
| C15 | C18 | 1.401430 |
| C16 | H45 | 1.092241 |
| C16 | C27 | 1.465456 |
| C16 | C19 | 1.509273 |
| C17 | C21 | 1.376923 |
| C18 | H46 | 1.080947 |
| C18 | C22 | 1.382434 |
| C19 | C24 | 1.392469 |
| C19 | C23 | 1.386248 |
| C20 | C22 | 1.386774 |
| C20 | C25 | 1.490232 |
| C20 | C21 | 1.390587 |
| C21 | H47 | 1.082639 |
| C22 | H48 | 1.081449 |
| C23 | C26 | 1.389549 |
| C23 | H49 | 1.083197 |
| C24 | H50 | 1.083138 |
| C24 | C28 | 1.383858 |
| C26 | C29 | 1.385529 |
| C28 | H51 | 1.081380 |
| C28 | C29 | 1.387697 |
| C29 | H52 | 1.082421 |
| C30 | C31 | 1.387558 |
| C30 | C32 | 1.390398 |
| C31 | C33 | 1.387663 |
| C31 | H53 | 1.082946 |
| C32 | C34 | 1.387803 |
| C32 | H54 | 1.083132 |
| C33 | C35 | 1.388579 |
| C33 | H55 | 1.082206 |
| C34 | H56 | 1.082387 |
| C34 | C35 | 1.388716 |
| C35 | H57 | 1.081783 |
Solvation input
| CPCM Dielectric | -0.04482581Eh |
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 | -2099.11727047 | Eh |
| Nuclear Repulsion | 4118.23530175 | Eh |
| Electronic Energy | -6217.35257221 | Eh |
| One Electron Energy | -11070.58900397 | Eh |
| Two Electron Energy | 4853.23643176 | Eh |
| Potential Energy | -4190.88731702 | Eh |
| Kinetic Energy | 2091.77004655 | Eh |
| Virial Ratio | 2.00351244 | |
| Dispersion correction | -0.040215947 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.85231 | -31.29329 | 1.55902 |
| y | -11.28235 | 13.14073 | 1.85838 |
| z | 28.08804 | -28.53947 | -0.45143 |
| μ [Debye] | 6.27155 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11727047 | Eh |
| Final Single Point Energy | -2099.15748641 | |
| CPCM Dielectric | -0.04482581 | Eh |
| Nuclear Repulsion | 4118.23530175 | Eh |
| Dispersion correction | -0.040215947 | Eh |
Report data
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