GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF182_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456351 |
| 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 | 1.729408 |
| F2 | C18 | 1.337701 |
| F3 | C18 | 1.331803 |
| F4 | C18 | 1.338186 |
| O5 | C17 | 1.421747 |
| O5 | C15 | 1.343656 |
| O6 | C15 | 1.203794 |
| O7 | C26 | 1.369820 |
| O7 | C23 | 1.362525 |
| N8 | C20 | 1.148677 |
| C9 | C10 | 1.504302 |
| C9 | C11 | 1.514327 |
| C9 | C12 | 1.507996 |
| C9 | C13 | 1.509291 |
| C10 | H32 | 1.083335 |
| C10 | C11 | 1.524279 |
| C10 | C14 | 1.463843 |
| C11 | H33 | 1.083413 |
| C11 | C15 | 1.472646 |
| C12 | H34 | 1.085723 |
| C12 | H35 | 1.090016 |
| C12 | H36 | 1.090216 |
| C13 | H38 | 1.090294 |
| C13 | H39 | 1.091421 |
| C13 | H37 | 1.091342 |
| C14 | C16 | 1.328721 |
| C14 | H40 | 1.081125 |
| C16 | C18 | 1.495777 |
| C17 | C19 | 1.511750 |
| C17 | C20 | 1.464525 |
| C17 | H41 | 1.094599 |
| C19 | C22 | 1.389996 |
| C19 | C21 | 1.386100 |
| C21 | C23 | 1.389887 |
| C21 | H42 | 1.083261 |
| C22 | H43 | 1.082883 |
| C22 | C24 | 1.385539 |
| C23 | C25 | 1.387436 |
| C24 | H44 | 1.081914 |
| C24 | C25 | 1.386603 |
| C25 | H45 | 1.082705 |
| C26 | C27 | 1.389714 |
| C26 | C28 | 1.387192 |
| C27 | H46 | 1.082680 |
| C27 | C29 | 1.387301 |
| C28 | C30 | 1.387532 |
| C28 | H47 | 1.082699 |
| C29 | H48 | 1.082234 |
| C29 | C31 | 1.388250 |
| C30 | C31 | 1.387607 |
| C30 | H49 | 1.082156 |
| C31 | H50 | 1.081971 |
Solvation input
| CPCM Dielectric | -0.03110356Eh |
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 | -1928.18763747 | Eh |
| Nuclear Repulsion | 3095.18394455 | Eh |
| Electronic Energy | -5023.37158202 | Eh |
| One Electron Energy | -8797.31176428 | Eh |
| Two Electron Energy | 3773.94018226 | Eh |
| Potential Energy | -3849.81112115 | Eh |
| Kinetic Energy | 1921.62348368 | Eh |
| Virial Ratio | 2.00341594 | |
| Dispersion correction | -0.024583463 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.83120 | -39.61009 | 1.22111 |
| y | -21.26728 | 21.17910 | -0.08818 |
| z | 2.30444 | -3.44174 | -1.13730 |
| μ [Debye] | 4.24741 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.18763747 | Eh |
| Final Single Point Energy | -1928.21222093 | |
| CPCM Dielectric | -0.03110356 | Eh |
| Nuclear Repulsion | 3095.18394455 | Eh |
| Dispersion correction | -0.024583463 | Eh |
Report data
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