GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456528 |
| 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 | 1.723463 |
| F2 | C18 | 1.335023 |
| F3 | C18 | 1.340279 |
| F4 | C18 | 1.332786 |
| O5 | C15 | 1.338303 |
| O5 | C17 | 1.418521 |
| O6 | C15 | 1.206472 |
| O7 | C26 | 1.376551 |
| O7 | C23 | 1.367556 |
| N8 | C20 | 1.149986 |
| C9 | C10 | 1.503835 |
| C9 | C12 | 1.509557 |
| C9 | C13 | 1.510286 |
| C9 | C11 | 1.512099 |
| C10 | H32 | 1.084028 |
| C10 | C14 | 1.464108 |
| C10 | C11 | 1.530141 |
| C11 | C15 | 1.475064 |
| C11 | H33 | 1.083349 |
| C12 | H34 | 1.091013 |
| C12 | H35 | 1.090787 |
| C12 | H36 | 1.086038 |
| C13 | H37 | 1.090093 |
| C13 | H38 | 1.091280 |
| C13 | H39 | 1.091037 |
| C14 | C16 | 1.328848 |
| C14 | H40 | 1.081144 |
| C16 | C18 | 1.499524 |
| C17 | C20 | 1.463809 |
| C17 | H41 | 1.095159 |
| C17 | C19 | 1.515312 |
| C19 | C22 | 1.388645 |
| C19 | C21 | 1.384302 |
| C21 | H42 | 1.079812 |
| C21 | C23 | 1.386719 |
| C22 | H43 | 1.082562 |
| C22 | C24 | 1.387172 |
| C23 | C25 | 1.386787 |
| C24 | H44 | 1.081587 |
| C24 | C25 | 1.387487 |
| C25 | H45 | 1.082358 |
| C26 | C27 | 1.390237 |
| C26 | C28 | 1.387015 |
| C27 | H46 | 1.082591 |
| C27 | C29 | 1.387800 |
| C28 | H47 | 1.082599 |
| C28 | C30 | 1.387984 |
| C29 | C31 | 1.388091 |
| C29 | H48 | 1.082245 |
| C30 | H49 | 1.081759 |
| C30 | C31 | 1.387324 |
| C31 | H50 | 1.081271 |
Solvation input
| CPCM Dielectric | -0.03979579Eh |
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 | -1928.16798058 | Eh |
| Nuclear Repulsion | 3488.71117157 | Eh |
| Electronic Energy | -5416.87915216 | Eh |
| One Electron Energy | -9584.05826039 | Eh |
| Two Electron Energy | 4167.17910823 | Eh |
| Potential Energy | -3849.77406724 | Eh |
| Kinetic Energy | 1921.60608665 | Eh |
| Virial Ratio | 2.00341480 | |
| Dispersion correction | -0.034756994 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.57472 | -14.67964 | -0.10492 |
| y | 15.26962 | -13.96900 | 1.30062 |
| z | 22.21152 | -20.16492 | 2.04660 |
| μ [Debye] | 6.16940 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.16798058 | Eh |
| Final Single Point Energy | -1928.20273758 | |
| CPCM Dielectric | -0.03979579 | Eh |
| Nuclear Repulsion | 3488.71117157 | Eh |
| Dispersion correction | -0.034756994 | Eh |
Report data
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