GENERAL INFO
| Title: | Fluvalinate-tau_CONF48_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412156 |
| 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 | 1.735483 |
| F2 | C25 | 1.337263 |
| F3 | C25 | 1.343682 |
| F4 | C25 | 1.342840 |
| O5 | C16 | 1.425669 |
| O5 | C14 | 1.336427 |
| O6 | C14 | 1.202324 |
| O7 | C30 | 1.379316 |
| O7 | C26 | 1.364534 |
| N8 | H44 | 1.009718 |
| N8 | C15 | 1.364027 |
| N8 | C11 | 1.441539 |
| N9 | C27 | 1.150173 |
| C10 | C12 | 1.524133 |
| C10 | C11 | 1.539324 |
| C10 | H36 | 1.095516 |
| C10 | C13 | 1.523300 |
| C11 | H37 | 1.093805 |
| C11 | C14 | 1.522250 |
| C12 | H39 | 1.090337 |
| C12 | H40 | 1.091972 |
| C12 | H38 | 1.089372 |
| C13 | H42 | 1.091732 |
| C13 | H41 | 1.090970 |
| C13 | H43 | 1.089949 |
| C15 | C18 | 1.401233 |
| C15 | C17 | 1.406968 |
| C16 | H45 | 1.092200 |
| C16 | C27 | 1.465530 |
| C16 | C19 | 1.509745 |
| C17 | C21 | 1.376707 |
| C18 | C22 | 1.381543 |
| C18 | H46 | 1.080545 |
| C19 | C23 | 1.384989 |
| C19 | C24 | 1.393020 |
| C20 | C25 | 1.488622 |
| C20 | C22 | 1.386657 |
| C20 | C21 | 1.390282 |
| C21 | H47 | 1.082524 |
| C22 | H48 | 1.081249 |
| C23 | H49 | 1.082991 |
| C23 | C26 | 1.391943 |
| C24 | H50 | 1.082554 |
| C24 | C28 | 1.382727 |
| C26 | C29 | 1.387420 |
| C28 | H51 | 1.081115 |
| C28 | C29 | 1.388719 |
| C29 | H52 | 1.081708 |
| C30 | C31 | 1.385079 |
| C30 | C32 | 1.386923 |
| C31 | H53 | 1.082646 |
| C31 | C33 | 1.389112 |
| C32 | H54 | 1.082902 |
| C32 | C34 | 1.387294 |
| C33 | H55 | 1.081995 |
| C33 | C35 | 1.387988 |
| C34 | H56 | 1.081998 |
| C34 | C35 | 1.389205 |
| C35 | H57 | 1.081746 |
Solvation input
| CPCM Dielectric | -0.04359327Eh |
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 | -2099.11735446 | Eh |
| Nuclear Repulsion | 4061.72315140 | Eh |
| Electronic Energy | -6160.84050586 | Eh |
| One Electron Energy | -10958.13035874 | Eh |
| Two Electron Energy | 4797.28985288 | Eh |
| Potential Energy | -4190.91593814 | Eh |
| Kinetic Energy | 2091.79858368 | Eh |
| Virial Ratio | 2.00349879 | |
| Dispersion correction | -0.038502151 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.12450 | -25.79711 | 0.32739 |
| y | -8.70490 | 10.34821 | 1.64331 |
| z | 17.15135 | -18.48617 | -1.33481 |
| μ [Debye] | 5.44525 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11735446 | Eh |
| Final Single Point Energy | -2099.15585661 | |
| CPCM Dielectric | -0.04359327 | Eh |
| Nuclear Repulsion | 4061.7231514 | Eh |
| Dispersion correction | -0.038502151 | Eh |
Report data
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