GENERAL INFO
| Title: | Cyfluthrin_beta_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455567 |
| 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 | 1.720444 |
| Cl2 | C15 | 1.722768 |
| F3 | C23 | 1.335524 |
| O4 | C16 | 1.415640 |
| O4 | C14 | 1.346506 |
| O5 | C14 | 1.202507 |
| O6 | C21 | 1.358784 |
| O6 | C24 | 1.372590 |
| N7 | C18 | 1.148508 |
| C8 | C11 | 1.508935 |
| C8 | C10 | 1.517053 |
| C8 | C9 | 1.501153 |
| C8 | C12 | 1.509191 |
| C9 | C10 | 1.516728 |
| C9 | H30 | 1.084384 |
| C9 | C13 | 1.469088 |
| C10 | H31 | 1.084134 |
| C10 | C14 | 1.471138 |
| C11 | H33 | 1.087388 |
| C11 | H32 | 1.091472 |
| C11 | H34 | 1.091648 |
| C12 | H35 | 1.091601 |
| C12 | H37 | 1.091638 |
| C12 | H36 | 1.089293 |
| C13 | H38 | 1.083485 |
| C13 | C15 | 1.326566 |
| C16 | C17 | 1.512383 |
| C16 | H39 | 1.095013 |
| C16 | C18 | 1.465696 |
| C17 | C20 | 1.387533 |
| C17 | C19 | 1.388969 |
| C19 | H40 | 1.083532 |
| C19 | C21 | 1.385605 |
| C20 | C22 | 1.386343 |
| C20 | H41 | 1.082559 |
| C21 | C23 | 1.388822 |
| C22 | H42 | 1.082222 |
| C22 | C23 | 1.378262 |
| C24 | C25 | 1.388891 |
| C24 | C26 | 1.386509 |
| C25 | H43 | 1.083295 |
| C25 | C27 | 1.387563 |
| C26 | C28 | 1.387728 |
| C26 | H44 | 1.082793 |
| C27 | C29 | 1.388665 |
| C27 | H45 | 1.082384 |
| C28 | C29 | 1.387843 |
| C28 | H46 | 1.082322 |
| C29 | H47 | 1.082018 |
Solvation input
| CPCM Dielectric | -0.03271572Eh |
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 | -2149.93793049 | Eh |
| Nuclear Repulsion | 2956.51037619 | Eh |
| Electronic Energy | -5106.44830668 | Eh |
| One Electron Energy | -8825.45637671 | Eh |
| Two Electron Energy | 3719.00807003 | Eh |
| Potential Energy | -4293.40652245 | Eh |
| Kinetic Energy | 2143.46859196 | Eh |
| Virial Ratio | 2.00301816 | |
| Dispersion correction | -0.026233123 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.73289 | -2.80595 | -1.07305 |
| y | -22.79545 | 22.11660 | -0.67885 |
| z | -10.71604 | 9.55444 | -1.16160 |
| μ [Debye] | 4.37425 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93793049 | Eh |
| Final Single Point Energy | -2149.96416361 | |
| CPCM Dielectric | -0.03271572 | Eh |
| Nuclear Repulsion | 2956.51037619 | Eh |
| Dispersion correction | -0.026233123 | Eh |
Report data
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