GENERAL INFO
| Title: | Cyfluthrin_beta_CONF183_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455518 |
| 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 | 1.720824 |
| Cl2 | C15 | 1.723140 |
| F3 | C23 | 1.334648 |
| O4 | C14 | 1.345467 |
| O4 | C16 | 1.420717 |
| O5 | C14 | 1.203298 |
| O6 | C24 | 1.371720 |
| O6 | C21 | 1.361263 |
| N7 | C18 | 1.148284 |
| C8 | C12 | 1.510216 |
| C8 | C11 | 1.509258 |
| C8 | C10 | 1.516609 |
| C8 | C9 | 1.500913 |
| C9 | C10 | 1.519363 |
| C9 | C13 | 1.468598 |
| C9 | H30 | 1.084234 |
| C10 | H31 | 1.084030 |
| C10 | C14 | 1.472155 |
| C11 | H33 | 1.087009 |
| C11 | H32 | 1.091340 |
| C11 | H34 | 1.091683 |
| C12 | H36 | 1.089479 |
| C12 | H37 | 1.091408 |
| C12 | H35 | 1.091511 |
| C13 | C15 | 1.326940 |
| C13 | H38 | 1.083599 |
| C16 | C17 | 1.509163 |
| C16 | H39 | 1.094566 |
| C16 | C18 | 1.464255 |
| C17 | C20 | 1.389969 |
| C17 | C19 | 1.387833 |
| C19 | C21 | 1.384739 |
| C19 | H40 | 1.083455 |
| C20 | H41 | 1.082561 |
| C20 | C22 | 1.384664 |
| C21 | C23 | 1.388484 |
| C22 | C23 | 1.378688 |
| C22 | H42 | 1.082088 |
| C24 | C25 | 1.388140 |
| C24 | C26 | 1.388795 |
| C25 | H43 | 1.082800 |
| C25 | C27 | 1.388965 |
| C26 | H44 | 1.082926 |
| C26 | C28 | 1.386056 |
| C27 | H45 | 1.082427 |
| C27 | C29 | 1.386671 |
| C28 | C29 | 1.389135 |
| C28 | H46 | 1.082415 |
| C29 | H47 | 1.081944 |
Solvation input
| CPCM Dielectric | -0.03264082Eh |
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 | -2149.93915115 | Eh |
| Nuclear Repulsion | 2824.30925714 | Eh |
| Electronic Energy | -4974.24840829 | Eh |
| One Electron Energy | -8561.66186436 | Eh |
| Two Electron Energy | 3587.41345607 | Eh |
| Potential Energy | -4293.40284221 | Eh |
| Kinetic Energy | 2143.46369106 | Eh |
| Virial Ratio | 2.00302103 | |
| Dispersion correction | -0.023215933 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.45884 | -7.31688 | -0.85804 |
| y | -29.61649 | 28.78096 | -0.83554 |
| z | 4.36802 | -3.29389 | 1.07413 |
| μ [Debye] | 4.08914 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93915115 | Eh |
| Final Single Point Energy | -2149.96236708 | |
| CPCM Dielectric | -0.03264082 | Eh |
| Nuclear Repulsion | 2824.30925714 | Eh |
| Dispersion correction | -0.023215933 | Eh |
Report data
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