GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF65_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456579 |
| 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 | 1.727338 |
| F2 | C18 | 1.338229 |
| F3 | C18 | 1.332360 |
| F4 | C18 | 1.336940 |
| O5 | C15 | 1.345221 |
| O5 | C17 | 1.424005 |
| O6 | C15 | 1.205607 |
| O7 | C26 | 1.377140 |
| O7 | C23 | 1.367380 |
| N8 | C20 | 1.150354 |
| C9 | C13 | 1.510160 |
| C9 | C12 | 1.507449 |
| C9 | C10 | 1.493094 |
| C9 | C11 | 1.517449 |
| C10 | H32 | 1.084452 |
| C10 | C14 | 1.469172 |
| C10 | C11 | 1.528632 |
| C11 | C15 | 1.468289 |
| C11 | H33 | 1.082947 |
| C12 | H35 | 1.090873 |
| C12 | H34 | 1.090996 |
| C12 | H36 | 1.086519 |
| C13 | H39 | 1.090334 |
| C13 | H38 | 1.091180 |
| C13 | H37 | 1.091094 |
| C14 | H40 | 1.082319 |
| C14 | C16 | 1.327652 |
| C16 | C18 | 1.494018 |
| C17 | C20 | 1.466283 |
| C17 | H41 | 1.092395 |
| C17 | C19 | 1.511558 |
| C19 | C22 | 1.390380 |
| C19 | C21 | 1.386829 |
| C21 | H42 | 1.082389 |
| C21 | C23 | 1.388528 |
| C22 | H43 | 1.082534 |
| C22 | C24 | 1.386185 |
| C23 | C25 | 1.387486 |
| C24 | C25 | 1.386320 |
| C24 | H44 | 1.081600 |
| C25 | H45 | 1.082444 |
| C26 | C27 | 1.385565 |
| C26 | C28 | 1.389232 |
| C27 | H46 | 1.082581 |
| C27 | C29 | 1.388628 |
| C28 | H47 | 1.082572 |
| C28 | C30 | 1.386709 |
| C29 | H48 | 1.081958 |
| C29 | C31 | 1.387555 |
| C30 | C31 | 1.389142 |
| C30 | H49 | 1.081747 |
| C31 | H50 | 1.081669 |
Solvation input
| CPCM Dielectric | -0.03911742Eh |
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 | -1928.17185813 | Eh |
| Nuclear Repulsion | 3367.69412036 | Eh |
| Electronic Energy | -5295.86597849 | Eh |
| One Electron Energy | -9344.04142292 | Eh |
| Two Electron Energy | 4048.17544443 | Eh |
| Potential Energy | -3849.78475780 | Eh |
| Kinetic Energy | 1921.61289967 | Eh |
| Virial Ratio | 2.00341326 | |
| Dispersion correction | -0.028639880 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.24744 | -15.67455 | 0.57288 |
| y | 13.83070 | -11.31048 | 2.52022 |
| z | -19.92352 | 21.06789 | 1.14437 |
| μ [Debye] | 7.18447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17185813 | Eh |
| Final Single Point Energy | -1928.20049801 | |
| CPCM Dielectric | -0.03911742 | Eh |
| Nuclear Repulsion | 3367.69412036 | Eh |
| Dispersion correction | -0.028639880 | Eh |
Report data
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