GENERAL INFO
| Title: | Fluvalinate-tau_CONF115_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412256 |
| 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 | 1.734831 |
| F2 | C25 | 1.337433 |
| F3 | C25 | 1.337141 |
| F4 | C25 | 1.343142 |
| O5 | C14 | 1.339546 |
| O5 | C16 | 1.417125 |
| O6 | C14 | 1.196207 |
| O7 | C30 | 1.371849 |
| O7 | C26 | 1.357818 |
| N8 | H44 | 1.007607 |
| N8 | C11 | 1.435708 |
| N8 | C15 | 1.356747 |
| N9 | C27 | 1.148296 |
| C10 | C12 | 1.524222 |
| C10 | H36 | 1.094859 |
| C10 | C11 | 1.552737 |
| C10 | C13 | 1.523733 |
| C11 | H37 | 1.097209 |
| C11 | C14 | 1.515923 |
| C12 | H38 | 1.090278 |
| C12 | H39 | 1.089063 |
| C12 | H40 | 1.091436 |
| C13 | H42 | 1.090004 |
| C13 | H43 | 1.089896 |
| C13 | H41 | 1.092036 |
| C15 | C17 | 1.407016 |
| C15 | C18 | 1.402515 |
| C16 | C27 | 1.464542 |
| C16 | C19 | 1.515802 |
| C16 | H45 | 1.095850 |
| C17 | C21 | 1.377916 |
| C18 | H46 | 1.080674 |
| C18 | C22 | 1.379532 |
| C19 | C24 | 1.388628 |
| C19 | C23 | 1.383169 |
| C20 | C25 | 1.492784 |
| C20 | C22 | 1.387886 |
| C20 | C21 | 1.389517 |
| C21 | H47 | 1.081458 |
| C22 | H48 | 1.081457 |
| C23 | H49 | 1.081243 |
| C23 | C26 | 1.390423 |
| C24 | H50 | 1.082967 |
| C24 | C28 | 1.385167 |
| C26 | C29 | 1.386856 |
| C28 | C29 | 1.385987 |
| C28 | H51 | 1.081621 |
| C29 | H52 | 1.081867 |
| C30 | C32 | 1.384985 |
| C30 | C31 | 1.389846 |
| C31 | C33 | 1.385398 |
| C31 | H53 | 1.082747 |
| C32 | H54 | 1.082024 |
| C32 | C34 | 1.388421 |
| C33 | H55 | 1.081813 |
| C33 | C35 | 1.388532 |
| C34 | C35 | 1.386281 |
| C34 | H56 | 1.081833 |
| C35 | H57 | 1.081761 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10363269 | Eh |
| Nuclear Repulsion | 3982.18646113 | Eh |
| Electronic Energy | -6081.29009382 | Eh |
| One Electron Energy | -10797.61310661 | Eh |
| Two Electron Energy | 4716.32301278 | Eh |
| Potential Energy | -4190.95074431 | Eh |
| Kinetic Energy | 2091.84711162 | Eh |
| Virial Ratio | 2.00346895 | |
| Dispersion correction | -0.037441755 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.21431 | -34.65601 | 0.55830 |
| y | -19.37586 | 19.31628 | -0.05958 |
| z | 6.11161 | -6.44185 | -0.33025 |
| μ [Debye] | 1.65571 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10363269 | Eh |
| Final Single Point Energy | -2099.14107445 | |
| Nuclear Repulsion | 3982.18646113 | Eh |
| Dispersion correction | -0.037441755 | Eh |
Report data
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