GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456418 |
| 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 | 1.728223 |
| F2 | C18 | 1.338967 |
| F3 | C18 | 1.337145 |
| F4 | C18 | 1.332669 |
| O5 | C17 | 1.422218 |
| O5 | C15 | 1.346076 |
| O6 | C15 | 1.202401 |
| O7 | C23 | 1.362749 |
| O7 | C26 | 1.369370 |
| N8 | C20 | 1.148504 |
| C9 | C13 | 1.511955 |
| C9 | C10 | 1.507398 |
| C9 | C12 | 1.510176 |
| C9 | C11 | 1.499946 |
| C10 | C14 | 1.463203 |
| C10 | H32 | 1.083073 |
| C10 | C11 | 1.537231 |
| C11 | C15 | 1.473469 |
| C11 | H33 | 1.084055 |
| C12 | H35 | 1.085185 |
| C12 | H36 | 1.091153 |
| C12 | H34 | 1.090994 |
| C13 | H39 | 1.090800 |
| C13 | H37 | 1.091553 |
| C13 | H38 | 1.091165 |
| C14 | H40 | 1.082734 |
| C14 | C16 | 1.329175 |
| C16 | C18 | 1.497316 |
| C17 | C19 | 1.514634 |
| C17 | H41 | 1.093078 |
| C17 | C20 | 1.467763 |
| C19 | C22 | 1.391421 |
| C19 | C21 | 1.386398 |
| C21 | C23 | 1.390289 |
| C21 | H42 | 1.082889 |
| C22 | H43 | 1.082659 |
| C22 | C24 | 1.385126 |
| C23 | C25 | 1.386965 |
| C24 | H44 | 1.081727 |
| C24 | C25 | 1.386272 |
| C25 | H45 | 1.082543 |
| C26 | C28 | 1.387557 |
| C26 | C27 | 1.389878 |
| C27 | C29 | 1.387461 |
| C27 | H46 | 1.082754 |
| C28 | C30 | 1.387389 |
| C28 | H47 | 1.082845 |
| C29 | C31 | 1.388478 |
| C29 | H48 | 1.082334 |
| C30 | C31 | 1.387686 |
| C30 | H49 | 1.082357 |
| C31 | H50 | 1.082027 |
Solvation input
| CPCM Dielectric | -0.03226903Eh |
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 | -1928.18306136 | Eh |
| Nuclear Repulsion | 3379.18603782 | Eh |
| Electronic Energy | -5307.36909918 | Eh |
| One Electron Energy | -9366.09997016 | Eh |
| Two Electron Energy | 4058.73087098 | Eh |
| Potential Energy | -3849.79218316 | Eh |
| Kinetic Energy | 1921.60912180 | Eh |
| Virial Ratio | 2.00342106 | |
| Dispersion correction | -0.030067931 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.54151 | -13.61185 | -0.07034 |
| y | 8.18659 | -6.02904 | 2.15755 |
| z | -25.94031 | 26.80964 | 0.86934 |
| μ [Debye] | 5.91519 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18306136 | Eh |
| Final Single Point Energy | -1928.21312929 | |
| CPCM Dielectric | -0.03226903 | Eh |
| Nuclear Repulsion | 3379.18603782 | Eh |
| Dispersion correction | -0.030067931 | Eh |
Report data
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