GENERAL INFO
| Title: | Fluvalinate-tau_CONF23_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419062 |
| 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 | 1.736201 |
| F2 | C25 | 1.339671 |
| F3 | C25 | 1.338351 |
| F4 | C25 | 1.337658 |
| O5 | C14 | 1.340451 |
| O5 | C16 | 1.419596 |
| O6 | C14 | 1.195799 |
| O7 | C26 | 1.357397 |
| O7 | C30 | 1.366427 |
| N8 | C11 | 1.440689 |
| N8 | C15 | 1.373046 |
| N8 | H44 | 1.008854 |
| N9 | C27 | 1.148784 |
| C10 | C13 | 1.525735 |
| C10 | C12 | 1.526510 |
| C10 | C11 | 1.540964 |
| C10 | H36 | 1.097194 |
| C11 | H37 | 1.095178 |
| C11 | C14 | 1.527246 |
| C12 | H40 | 1.091766 |
| C12 | H38 | 1.088665 |
| C12 | H39 | 1.090145 |
| C13 | H42 | 1.091073 |
| C13 | H43 | 1.089915 |
| C13 | H41 | 1.089094 |
| C15 | C18 | 1.398761 |
| C15 | C17 | 1.402568 |
| C16 | C27 | 1.469417 |
| C16 | H45 | 1.094600 |
| C16 | C19 | 1.506501 |
| C17 | C21 | 1.380057 |
| C18 | H46 | 1.081221 |
| C18 | C22 | 1.379829 |
| C19 | C24 | 1.385731 |
| C19 | C23 | 1.389588 |
| C20 | C22 | 1.387554 |
| C20 | C25 | 1.494302 |
| C20 | C21 | 1.387860 |
| C21 | H47 | 1.081797 |
| C22 | H48 | 1.081140 |
| C23 | H49 | 1.083511 |
| C23 | C26 | 1.386470 |
| C24 | H50 | 1.082533 |
| C24 | C28 | 1.387599 |
| C26 | C29 | 1.390904 |
| C28 | H51 | 1.081467 |
| C28 | C29 | 1.382835 |
| C29 | H52 | 1.081853 |
| C30 | C31 | 1.387683 |
| C30 | C32 | 1.389141 |
| C31 | C33 | 1.385670 |
| C31 | H53 | 1.081787 |
| C32 | H54 | 1.082191 |
| C32 | C34 | 1.386807 |
| C33 | H55 | 1.082029 |
| C33 | C35 | 1.387541 |
| C34 | C35 | 1.386884 |
| C34 | H56 | 1.080964 |
| C35 | H57 | 1.080901 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10219085 | Eh |
| Nuclear Repulsion | 4159.83359212 | Eh |
| Electronic Energy | -6258.93578298 | Eh |
| One Electron Energy | -11154.46211036 | Eh |
| Two Electron Energy | 4895.52632739 | Eh |
| Potential Energy | -4190.97534872 | Eh |
| Kinetic Energy | 2091.87315787 | Eh |
| Virial Ratio | 2.00345577 | |
| Dispersion correction | -0.040290005 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.00648 | -34.50479 | 1.50169 |
| y | -1.04208 | 0.83141 | -0.21067 |
| z | -17.90514 | 16.13577 | -1.76937 |
| μ [Debye] | 5.92306 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10219085 | Eh |
| Final Single Point Energy | -2099.14248086 | |
| Nuclear Repulsion | 4159.83359212 | Eh |
| Dispersion correction | -0.040290005 | Eh |
Report data
This HTML file
