GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF303_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456545 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C23H19ClF3NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.726509 |
| F2 | C18 | 1.336285 |
| F3 | C18 | 1.332972 |
| F4 | C18 | 1.337713 |
| O5 | C15 | 1.335309 |
| O5 | C17 | 1.425071 |
| O6 | C15 | 1.207331 |
| O7 | C23 | 1.372324 |
| O7 | C26 | 1.371017 |
| N8 | C20 | 1.149938 |
| C9 | C13 | 1.510243 |
| C9 | C10 | 1.495792 |
| C9 | C11 | 1.516337 |
| C9 | C12 | 1.508510 |
| C10 | H32 | 1.084774 |
| C10 | C14 | 1.468253 |
| C10 | C11 | 1.528271 |
| C11 | C15 | 1.471791 |
| C11 | H33 | 1.083340 |
| C12 | H34 | 1.090662 |
| C12 | H35 | 1.086497 |
| C12 | H36 | 1.091083 |
| C13 | H37 | 1.091132 |
| C13 | H38 | 1.090223 |
| C13 | H39 | 1.090952 |
| C14 | H40 | 1.082207 |
| C14 | C16 | 1.327352 |
| C16 | C18 | 1.494209 |
| C17 | C20 | 1.463614 |
| C17 | C19 | 1.508288 |
| C17 | H41 | 1.094264 |
| C19 | C22 | 1.385932 |
| C19 | C21 | 1.391461 |
| C21 | C23 | 1.382466 |
| C21 | H42 | 1.083453 |
| C22 | C24 | 1.389283 |
| C22 | H43 | 1.082163 |
| C23 | C25 | 1.390079 |
| C24 | H44 | 1.081487 |
| C24 | C25 | 1.384369 |
| C25 | H45 | 1.082861 |
| C26 | C27 | 1.389382 |
| C26 | C28 | 1.389177 |
| C27 | C29 | 1.386507 |
| C27 | H46 | 1.082702 |
| C28 | H47 | 1.082222 |
| C28 | C30 | 1.388769 |
| C29 | C31 | 1.389236 |
| C29 | H48 | 1.082210 |
| C30 | H49 | 1.082201 |
| C30 | C31 | 1.387619 |
| C31 | H50 | 1.081690 |
Solvation input
| CPCM Dielectric | -0.04036988Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1928.17027539 | Eh |
| Nuclear Repulsion | 3409.98777789 | Eh |
| Electronic Energy | -5338.15805329 | Eh |
| One Electron Energy | -9427.50686952 | Eh |
| Two Electron Energy | 4089.34881624 | Eh |
| Potential Energy | -3849.78917846 | Eh |
| Kinetic Energy | 1921.61890306 | Eh |
| Virial Ratio | 2.00340930 | |
| Dispersion correction | -0.030660088 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.44757 | -12.50769 | -0.06011 |
| y | 14.04299 | -12.52368 | 1.51930 |
| z | 16.03157 | -14.09329 | 1.93828 |
| μ [Debye] | 6.26173 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17027539 | Eh |
| Final Single Point Energy | -1928.20093548 | |
| CPCM Dielectric | -0.04036988 | Eh |
| Nuclear Repulsion | 3409.98777789 | Eh |
| Dispersion correction | -0.030660088 | Eh |
Report data
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