GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF69_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456581 |
| 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 | 1.727208 |
| F2 | C18 | 1.337970 |
| F3 | C18 | 1.332153 |
| F4 | C18 | 1.337782 |
| O5 | C17 | 1.424279 |
| O5 | C15 | 1.336770 |
| O6 | C15 | 1.205987 |
| O7 | C26 | 1.374230 |
| O7 | C23 | 1.366398 |
| N8 | C20 | 1.150220 |
| C9 | C13 | 1.507920 |
| C9 | C10 | 1.502450 |
| C9 | C12 | 1.509235 |
| C9 | C11 | 1.511785 |
| C10 | C14 | 1.472059 |
| C10 | H32 | 1.085381 |
| C10 | C11 | 1.516811 |
| C11 | H33 | 1.084628 |
| C11 | C15 | 1.475207 |
| C12 | H36 | 1.090995 |
| C12 | H34 | 1.089911 |
| C12 | H35 | 1.091026 |
| C13 | H38 | 1.090066 |
| C13 | H37 | 1.091203 |
| C13 | H39 | 1.091174 |
| C14 | H40 | 1.083091 |
| C14 | C16 | 1.326966 |
| C16 | C18 | 1.494354 |
| C17 | H41 | 1.093531 |
| C17 | C20 | 1.466855 |
| C17 | C19 | 1.505652 |
| C19 | C22 | 1.387151 |
| C19 | C21 | 1.389809 |
| C21 | H42 | 1.084445 |
| C21 | C23 | 1.386712 |
| C22 | H43 | 1.082185 |
| C22 | C24 | 1.387752 |
| C23 | C25 | 1.389340 |
| C24 | C25 | 1.384415 |
| C24 | H44 | 1.081479 |
| C25 | H45 | 1.082483 |
| C26 | C27 | 1.389528 |
| C26 | C28 | 1.386982 |
| C27 | C29 | 1.387462 |
| C27 | H46 | 1.082852 |
| C28 | C30 | 1.388346 |
| C28 | H47 | 1.082593 |
| C29 | H48 | 1.082137 |
| C29 | C31 | 1.388973 |
| C30 | H49 | 1.082109 |
| C30 | C31 | 1.387901 |
| C31 | H50 | 1.081753 |
Solvation input
| CPCM Dielectric | -0.04162713Eh |
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 | -1928.17190623 | Eh |
| Nuclear Repulsion | 3395.99077561 | Eh |
| Electronic Energy | -5324.16268184 | Eh |
| One Electron Energy | -9399.45316399 | Eh |
| Two Electron Energy | 4075.29048215 | Eh |
| Potential Energy | -3849.77863616 | Eh |
| Kinetic Energy | 1921.60672992 | Eh |
| Virial Ratio | 2.00341650 | |
| Dispersion correction | -0.030052792 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.80938 | -4.44241 | -0.63303 |
| y | 8.22603 | -7.55924 | 0.66679 |
| z | -29.44856 | 30.02010 | 0.57154 |
| μ [Debye] | 2.75172 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17190623 | Eh |
| Final Single Point Energy | -1928.20195902 | |
| CPCM Dielectric | -0.04162713 | Eh |
| Nuclear Repulsion | 3395.99077561 | Eh |
| Dispersion correction | -0.030052792 | Eh |
Report data
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