GENERAL INFO
| Title: | Cyfluthrin_beta_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455555 |
| 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 | 1.721201 |
| Cl2 | C15 | 1.722750 |
| F3 | C23 | 1.334754 |
| O4 | C14 | 1.343154 |
| O4 | C16 | 1.426440 |
| O5 | C14 | 1.203939 |
| O6 | C21 | 1.359282 |
| O6 | C24 | 1.371192 |
| N7 | C18 | 1.148213 |
| C8 | C11 | 1.509077 |
| C8 | C10 | 1.517407 |
| C8 | C12 | 1.509456 |
| C8 | C9 | 1.500808 |
| C9 | C10 | 1.517359 |
| C9 | C13 | 1.467259 |
| C9 | H30 | 1.084054 |
| C10 | C14 | 1.472273 |
| C10 | H31 | 1.084080 |
| C11 | H34 | 1.091859 |
| C11 | H33 | 1.087847 |
| C11 | H32 | 1.091512 |
| C12 | H35 | 1.091513 |
| C12 | H37 | 1.089189 |
| C12 | H36 | 1.091471 |
| C13 | C15 | 1.327042 |
| C13 | H38 | 1.083501 |
| C16 | C17 | 1.507534 |
| C16 | H39 | 1.094459 |
| C16 | C18 | 1.463891 |
| C17 | C20 | 1.390843 |
| C17 | C19 | 1.386381 |
| C19 | H40 | 1.083091 |
| C19 | C21 | 1.385572 |
| C20 | H41 | 1.083056 |
| C20 | C22 | 1.384465 |
| C21 | C23 | 1.386361 |
| C22 | H42 | 1.082160 |
| C22 | C23 | 1.380555 |
| C24 | C25 | 1.387890 |
| C24 | C26 | 1.389264 |
| C25 | H43 | 1.082890 |
| C25 | C27 | 1.386540 |
| C26 | H44 | 1.082891 |
| C26 | C28 | 1.388209 |
| C27 | H45 | 1.082422 |
| C27 | C29 | 1.388521 |
| C28 | C29 | 1.387617 |
| C28 | H46 | 1.082480 |
| C29 | H47 | 1.081857 |
Solvation input
| CPCM Dielectric | -0.03237251Eh |
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 | -2149.93868862 | Eh |
| Nuclear Repulsion | 2946.33768656 | Eh |
| Electronic Energy | -5096.27637518 | Eh |
| One Electron Energy | -8805.51792215 | Eh |
| Two Electron Energy | 3709.24154696 | Eh |
| Potential Energy | -4293.41282958 | Eh |
| Kinetic Energy | 2143.47414095 | Eh |
| Virial Ratio | 2.00301592 | |
| Dispersion correction | -0.025487472 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.66107 | -7.58561 | -0.92454 |
| y | -16.60889 | 16.22137 | -0.38752 |
| z | 10.93453 | -9.64151 | 1.29301 |
| μ [Debye] | 4.15864 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93868862 | Eh |
| Final Single Point Energy | -2149.96417609 | |
| CPCM Dielectric | -0.03237251 | Eh |
| Nuclear Repulsion | 2946.33768656 | Eh |
| Dispersion correction | -0.025487472 | Eh |
Report data
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