GENERAL INFO
| Title: | Fluvalinate-tau_CONF94_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/418964 |
| 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 | 1.735283 |
| F2 | C25 | 1.343962 |
| F3 | C25 | 1.342595 |
| F4 | C25 | 1.336160 |
| O5 | C14 | 1.334048 |
| O5 | C16 | 1.425778 |
| O6 | C14 | 1.202905 |
| O7 | C30 | 1.374830 |
| O7 | C26 | 1.367355 |
| N8 | C11 | 1.437533 |
| N8 | H44 | 1.009124 |
| N8 | C15 | 1.365712 |
| N9 | C27 | 1.150297 |
| C10 | C11 | 1.542073 |
| C10 | C12 | 1.524919 |
| C10 | C13 | 1.523929 |
| C10 | H36 | 1.093287 |
| C11 | C14 | 1.522528 |
| C11 | H37 | 1.093145 |
| C12 | H40 | 1.090262 |
| C12 | H38 | 1.091970 |
| C12 | H39 | 1.089814 |
| C13 | H41 | 1.090228 |
| C13 | H42 | 1.090729 |
| C13 | H43 | 1.090570 |
| C15 | C17 | 1.406663 |
| C15 | C18 | 1.402115 |
| C16 | C27 | 1.464664 |
| C16 | H45 | 1.091887 |
| C16 | C19 | 1.508389 |
| C17 | C21 | 1.376955 |
| C18 | H46 | 1.081262 |
| C18 | C22 | 1.381615 |
| C19 | C24 | 1.390950 |
| C19 | C23 | 1.387881 |
| C20 | C25 | 1.488624 |
| C20 | C22 | 1.386469 |
| C20 | C21 | 1.390495 |
| C21 | H47 | 1.082596 |
| C22 | H48 | 1.081391 |
| C23 | C26 | 1.389381 |
| C23 | H49 | 1.082438 |
| C24 | H50 | 1.082636 |
| C24 | C28 | 1.385062 |
| C26 | C29 | 1.387162 |
| C28 | C29 | 1.386001 |
| C28 | H51 | 1.080947 |
| C29 | H52 | 1.082369 |
| C30 | C31 | 1.389884 |
| C30 | C32 | 1.386482 |
| C31 | C33 | 1.387185 |
| C31 | H53 | 1.083567 |
| C32 | H54 | 1.082524 |
| C32 | C34 | 1.387890 |
| C33 | H55 | 1.081965 |
| C33 | C35 | 1.389076 |
| C34 | C35 | 1.387750 |
| C34 | H56 | 1.081997 |
| C35 | H57 | 1.081645 |
Solvation input
| CPCM Dielectric | -0.04543228Eh |
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 | -2099.11640707 | Eh |
| Nuclear Repulsion | 4100.84151640 | Eh |
| Electronic Energy | -6199.95792347 | Eh |
| One Electron Energy | -11035.61543839 | Eh |
| Two Electron Energy | 4835.65751492 | Eh |
| Potential Energy | -4190.91737883 | Eh |
| Kinetic Energy | 2091.80097176 | Eh |
| Virial Ratio | 2.00349719 | |
| Dispersion correction | -0.039648140 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.46522 | -30.37627 | 1.08895 |
| y | -17.32195 | 19.03931 | 1.71736 |
| z | 24.81672 | -24.49515 | 0.32157 |
| μ [Debye] | 5.23299 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11640707 | Eh |
| Final Single Point Energy | -2099.15605521 | |
| CPCM Dielectric | -0.04543228 | Eh |
| Nuclear Repulsion | 4100.8415164 | Eh |
| Dispersion correction | -0.039648140 | Eh |
Report data
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