GENERAL INFO
| Title: | Cyfluthrin_beta_CONF135_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455494 |
| 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 | 1.721356 |
| Cl2 | C15 | 1.722895 |
| F3 | C23 | 1.335377 |
| O4 | C14 | 1.343833 |
| O4 | C16 | 1.422870 |
| O5 | C14 | 1.203793 |
| O6 | C21 | 1.355527 |
| O6 | C24 | 1.371447 |
| N7 | C18 | 1.148337 |
| C8 | C9 | 1.500350 |
| C8 | C11 | 1.509088 |
| C8 | C12 | 1.509379 |
| C8 | C10 | 1.516837 |
| C9 | C13 | 1.467759 |
| C9 | C10 | 1.518755 |
| C9 | H30 | 1.084282 |
| C10 | H31 | 1.084021 |
| C10 | C14 | 1.471803 |
| C11 | H34 | 1.091762 |
| C11 | H32 | 1.091690 |
| C11 | H33 | 1.087543 |
| C12 | H37 | 1.089376 |
| C12 | H36 | 1.091573 |
| C12 | H35 | 1.091767 |
| C13 | H38 | 1.083531 |
| C13 | C15 | 1.326927 |
| C16 | H39 | 1.094803 |
| C16 | C17 | 1.508699 |
| C16 | C18 | 1.464831 |
| C17 | C20 | 1.389529 |
| C17 | C19 | 1.387802 |
| C19 | C21 | 1.386918 |
| C19 | H40 | 1.083177 |
| C20 | H41 | 1.082809 |
| C20 | C22 | 1.384985 |
| C21 | C23 | 1.389080 |
| C22 | C23 | 1.378517 |
| C22 | H42 | 1.082200 |
| C24 | C26 | 1.388836 |
| C24 | C25 | 1.386770 |
| C25 | C27 | 1.387385 |
| C25 | H43 | 1.082855 |
| C26 | C28 | 1.387655 |
| C26 | H44 | 1.083053 |
| C27 | C29 | 1.387958 |
| C27 | H45 | 1.082389 |
| C28 | H46 | 1.082399 |
| C28 | C29 | 1.388529 |
| C29 | H47 | 1.081960 |
Solvation input
| CPCM Dielectric | -0.03222149Eh |
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 | -2149.93930488 | Eh |
| Nuclear Repulsion | 2861.07910288 | Eh |
| Electronic Energy | -5011.01840776 | Eh |
| One Electron Energy | -8635.26274644 | Eh |
| Two Electron Energy | 3624.24433868 | Eh |
| Potential Energy | -4293.40656963 | Eh |
| Kinetic Energy | 2143.46726474 | Eh |
| Virial Ratio | 2.00301943 | |
| Dispersion correction | -0.023321387 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.43330 | -15.54127 | -0.10797 |
| y | -14.71538 | 14.73159 | 0.01621 |
| z | 6.46653 | -5.47017 | 0.99636 |
| μ [Debye] | 2.54770 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93930488 | Eh |
| Final Single Point Energy | -2149.96262627 | |
| CPCM Dielectric | -0.03222149 | Eh |
| Nuclear Repulsion | 2861.07910288 | Eh |
| Dispersion correction | -0.023321387 | Eh |
Report data
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