GENERAL INFO
| Title: | Cyfluthrin_beta_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455532 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H18Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.721174 |
| Cl2 | C15 | 1.722332 |
| F3 | C23 | 1.334298 |
| O4 | C16 | 1.421975 |
| O4 | C14 | 1.340786 |
| O5 | C14 | 1.204533 |
| O6 | C24 | 1.371279 |
| O6 | C21 | 1.361262 |
| N7 | C18 | 1.148500 |
| C8 | C9 | 1.499527 |
| C8 | C11 | 1.510797 |
| C8 | C10 | 1.513831 |
| C8 | C12 | 1.510798 |
| C9 | H30 | 1.083257 |
| C9 | C10 | 1.525873 |
| C9 | C13 | 1.466755 |
| C10 | H31 | 1.084064 |
| C10 | C14 | 1.472062 |
| C11 | H33 | 1.086991 |
| C11 | H34 | 1.091504 |
| C11 | H32 | 1.091541 |
| C12 | H36 | 1.091484 |
| C12 | H37 | 1.091367 |
| C12 | H35 | 1.089565 |
| C13 | C15 | 1.328026 |
| C13 | H38 | 1.083644 |
| C16 | C17 | 1.509244 |
| C16 | C18 | 1.464057 |
| C16 | H39 | 1.094602 |
| C17 | C19 | 1.391531 |
| C17 | C20 | 1.385311 |
| C19 | H40 | 1.084000 |
| C19 | C21 | 1.380487 |
| C20 | H41 | 1.082224 |
| C20 | C22 | 1.387847 |
| C21 | C23 | 1.390403 |
| C22 | C23 | 1.376958 |
| C22 | H42 | 1.082081 |
| C24 | C25 | 1.388564 |
| C24 | C26 | 1.388246 |
| C25 | H43 | 1.082953 |
| C25 | C27 | 1.385957 |
| C26 | H44 | 1.082642 |
| C26 | C28 | 1.388900 |
| C27 | H45 | 1.082499 |
| C27 | C29 | 1.388958 |
| C28 | C29 | 1.386572 |
| C28 | H46 | 1.082376 |
| C29 | H47 | 1.082003 |
Solvation input
| CPCM Dielectric | -0.03387713Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2149.93591009 | Eh |
| Nuclear Repulsion | 3151.98358138 | Eh |
| Electronic Energy | -5301.91949147 | Eh |
| One Electron Energy | -9217.28635316 | Eh |
| Two Electron Energy | 3915.36686169 | Eh |
| Potential Energy | -4293.40834273 | Eh |
| Kinetic Energy | 2143.47243264 | Eh |
| Virial Ratio | 2.00301542 | |
| Dispersion correction | -0.030036820 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.08014 | 3.15530 | -0.92484 |
| y | 20.59207 | -19.48285 | 1.10922 |
| z | -8.02444 | 6.41724 | -1.60721 |
| μ [Debye] | 5.49217 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93591009 | Eh |
| Final Single Point Energy | -2149.96594691 | |
| CPCM Dielectric | -0.03387713 | Eh |
| Nuclear Repulsion | 3151.98358138 | Eh |
| Dispersion correction | -0.030036820 | Eh |
Report data
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