GENERAL INFO
| Title: | Fluvalinate-tau_CONF24_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412244 |
| 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 | 1.735519 |
| F2 | C25 | 1.337034 |
| F3 | C25 | 1.339039 |
| F4 | C25 | 1.338074 |
| O5 | C16 | 1.432295 |
| O5 | C14 | 1.340135 |
| O6 | C14 | 1.196623 |
| O7 | C26 | 1.354630 |
| O7 | C30 | 1.368116 |
| N8 | C15 | 1.369260 |
| N8 | C11 | 1.436765 |
| N8 | H44 | 1.006720 |
| N9 | C27 | 1.148315 |
| C10 | C12 | 1.525916 |
| C10 | C13 | 1.526691 |
| C10 | H36 | 1.094851 |
| C10 | C11 | 1.542499 |
| C11 | H37 | 1.094106 |
| C11 | C14 | 1.527400 |
| C12 | H39 | 1.090293 |
| C12 | H40 | 1.089730 |
| C12 | H38 | 1.091023 |
| C13 | H43 | 1.090943 |
| C13 | H42 | 1.090070 |
| C13 | H41 | 1.089455 |
| C15 | C18 | 1.398861 |
| C15 | C17 | 1.405755 |
| C16 | H45 | 1.094039 |
| C16 | C27 | 1.463045 |
| C16 | C19 | 1.508863 |
| C17 | C21 | 1.377332 |
| C18 | H46 | 1.080768 |
| C18 | C22 | 1.382675 |
| C19 | C23 | 1.387374 |
| C19 | C24 | 1.390279 |
| C20 | C22 | 1.384740 |
| C20 | C25 | 1.495236 |
| C20 | C21 | 1.390638 |
| C21 | H47 | 1.081878 |
| C22 | H48 | 1.079952 |
| C23 | H49 | 1.082026 |
| C23 | C26 | 1.390140 |
| C24 | H50 | 1.082806 |
| C24 | C28 | 1.385266 |
| C26 | C29 | 1.388481 |
| C28 | H51 | 1.081888 |
| C28 | C29 | 1.385900 |
| C29 | H52 | 1.082047 |
| C30 | C31 | 1.387997 |
| C30 | C32 | 1.387981 |
| C31 | H53 | 1.082094 |
| C31 | C33 | 1.385542 |
| C32 | H54 | 1.080979 |
| C32 | C34 | 1.386342 |
| C33 | H55 | 1.081947 |
| C33 | C35 | 1.387359 |
| C34 | H56 | 1.082044 |
| C34 | C35 | 1.386272 |
| C35 | H57 | 1.081431 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10312056 | Eh |
| Nuclear Repulsion | 4166.09443382 | Eh |
| Electronic Energy | -6265.19755437 | Eh |
| One Electron Energy | -11166.06713323 | Eh |
| Two Electron Energy | 4900.86957885 | Eh |
| Potential Energy | -4190.96354616 | Eh |
| Kinetic Energy | 2091.86042560 | Eh |
| Virial Ratio | 2.00346232 | |
| Dispersion correction | -0.041341780 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.70769 | -35.02848 | 0.67921 |
| y | -4.02184 | 4.93486 | 0.91303 |
| z | -18.39851 | 17.77027 | -0.62824 |
| μ [Debye] | 3.30397 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10312056 | Eh |
| Final Single Point Energy | -2099.14446234 | |
| Nuclear Repulsion | 4166.09443382 | Eh |
| Dispersion correction | -0.041341780 | Eh |
Report data
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