GENERAL INFO
| Title: | Fluvalinate-tau_CONF62_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412234 |
| 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 | 1.735344 |
| F2 | C25 | 1.340967 |
| F3 | C25 | 1.339015 |
| F4 | C25 | 1.336412 |
| O5 | C16 | 1.421113 |
| O5 | C14 | 1.337897 |
| O6 | C14 | 1.196694 |
| O7 | C26 | 1.363316 |
| O7 | C30 | 1.362131 |
| N8 | C11 | 1.430543 |
| N8 | C15 | 1.365984 |
| N8 | H44 | 1.006621 |
| N9 | C27 | 1.148445 |
| C10 | C12 | 1.527335 |
| C10 | H36 | 1.092733 |
| C10 | C11 | 1.540659 |
| C10 | C13 | 1.524278 |
| C11 | H37 | 1.096646 |
| C11 | C14 | 1.528302 |
| C12 | H40 | 1.089750 |
| C12 | H38 | 1.092366 |
| C12 | H39 | 1.090781 |
| C13 | H42 | 1.090192 |
| C13 | H41 | 1.090124 |
| C13 | H43 | 1.090567 |
| C15 | C18 | 1.400266 |
| C15 | C17 | 1.403104 |
| C16 | H45 | 1.094567 |
| C16 | C27 | 1.469519 |
| C16 | C19 | 1.506241 |
| C17 | C21 | 1.379205 |
| C18 | H46 | 1.081563 |
| C18 | C22 | 1.380189 |
| C19 | C24 | 1.386242 |
| C19 | C23 | 1.390840 |
| C20 | C21 | 1.388531 |
| C20 | C22 | 1.389132 |
| C20 | C25 | 1.494055 |
| C21 | H47 | 1.082032 |
| C22 | H48 | 1.081680 |
| C23 | C26 | 1.383643 |
| C23 | H49 | 1.084483 |
| C24 | H50 | 1.082828 |
| C24 | C28 | 1.387932 |
| C26 | C29 | 1.389323 |
| C28 | H51 | 1.081418 |
| C28 | C29 | 1.383842 |
| C29 | H52 | 1.082105 |
| C30 | C31 | 1.390668 |
| C30 | C32 | 1.388298 |
| C31 | H53 | 1.081394 |
| C31 | C33 | 1.382741 |
| C32 | H54 | 1.081601 |
| C32 | C34 | 1.388884 |
| C33 | H55 | 1.081891 |
| C33 | C35 | 1.389666 |
| C34 | H56 | 1.081456 |
| C34 | C35 | 1.384526 |
| C35 | H57 | 1.081370 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10224188 | Eh |
| Nuclear Repulsion | 4168.12137914 | Eh |
| Electronic Energy | -6267.22362103 | Eh |
| One Electron Energy | -11170.65227381 | Eh |
| Two Electron Energy | 4903.42865278 | Eh |
| Potential Energy | -4190.98083065 | Eh |
| Kinetic Energy | 2091.87858877 | Eh |
| Virial Ratio | 2.00345319 | |
| Dispersion correction | -0.040586597 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.40596 | -30.38295 | 1.02301 |
| y | 3.35947 | -3.21979 | 0.13968 |
| z | -23.63036 | 21.27586 | -2.35450 |
| μ [Debye] | 6.53480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10224188 | Eh |
| Final Single Point Energy | -2099.14282848 | |
| Nuclear Repulsion | 4168.12137914 | Eh |
| Dispersion correction | -0.040586597 | Eh |
Report data
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