GENERAL INFO
| Title: | Cyfluthrin_beta_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455465 |
| 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 | 1.720784 |
| Cl2 | C15 | 1.721458 |
| F3 | C23 | 1.335934 |
| O4 | C16 | 1.416674 |
| O4 | C14 | 1.342297 |
| O5 | C14 | 1.204012 |
| O6 | C24 | 1.374433 |
| O6 | C21 | 1.358881 |
| N7 | C18 | 1.148446 |
| C8 | C9 | 1.499514 |
| C8 | C11 | 1.509610 |
| C8 | C12 | 1.510105 |
| C8 | C10 | 1.517353 |
| C9 | H30 | 1.083234 |
| C9 | C10 | 1.521153 |
| C9 | C13 | 1.468284 |
| C10 | H31 | 1.084150 |
| C10 | C14 | 1.473587 |
| C11 | H32 | 1.087738 |
| C11 | H33 | 1.091763 |
| C11 | H34 | 1.091663 |
| C12 | H36 | 1.091412 |
| C12 | H35 | 1.091733 |
| C12 | H37 | 1.089267 |
| C13 | C15 | 1.327458 |
| C13 | H38 | 1.083417 |
| C16 | C17 | 1.513441 |
| C16 | C18 | 1.465111 |
| C16 | H39 | 1.095691 |
| C17 | C19 | 1.385853 |
| C17 | C20 | 1.387740 |
| C19 | H40 | 1.083345 |
| C19 | C21 | 1.385113 |
| C20 | H41 | 1.082455 |
| C20 | C22 | 1.386354 |
| C21 | C23 | 1.387730 |
| C22 | C23 | 1.379645 |
| C22 | H42 | 1.082230 |
| C24 | C25 | 1.386773 |
| C24 | C26 | 1.390166 |
| C25 | H43 | 1.082797 |
| C25 | C27 | 1.387294 |
| C26 | H44 | 1.082752 |
| C26 | C28 | 1.387725 |
| C27 | H45 | 1.082114 |
| C27 | C29 | 1.387910 |
| C28 | C29 | 1.387531 |
| C28 | H46 | 1.082661 |
| C29 | H47 | 1.081438 |
Solvation input
| CPCM Dielectric | -0.03336139Eh |
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 | -2149.93515308 | Eh |
| Nuclear Repulsion | 3160.30682660 | Eh |
| Electronic Energy | -5310.24197968 | Eh |
| One Electron Energy | -9233.71981747 | Eh |
| Two Electron Energy | 3923.47783780 | Eh |
| Potential Energy | -4293.40035989 | Eh |
| Kinetic Energy | 2143.46520681 | Eh |
| Virial Ratio | 2.00301845 | |
| Dispersion correction | -0.031030347 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.31005 | 4.14121 | -1.16884 |
| y | 22.53800 | -21.14137 | 1.39663 |
| z | -14.57961 | 12.98216 | -1.59745 |
| μ [Debye] | 6.15755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93515308 | Eh |
| Final Single Point Energy | -2149.96618342 | |
| CPCM Dielectric | -0.03336139 | Eh |
| Nuclear Repulsion | 3160.3068266 | Eh |
| Dispersion correction | -0.031030347 | Eh |
Report data
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