GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF73_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456585 |
| 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 | 1.724487 |
| F2 | C18 | 1.335624 |
| F3 | C18 | 1.339390 |
| F4 | C18 | 1.332644 |
| O5 | C15 | 1.336213 |
| O5 | C17 | 1.425057 |
| O6 | C15 | 1.206921 |
| O7 | C23 | 1.367034 |
| O7 | C26 | 1.377495 |
| N8 | C20 | 1.149934 |
| C9 | C12 | 1.507646 |
| C9 | C10 | 1.491494 |
| C9 | C13 | 1.508598 |
| C9 | C11 | 1.519859 |
| C10 | H32 | 1.086538 |
| C10 | C14 | 1.474635 |
| C10 | C11 | 1.517424 |
| C11 | H33 | 1.083866 |
| C11 | C15 | 1.473968 |
| C12 | H35 | 1.090728 |
| C12 | H36 | 1.088110 |
| C12 | H34 | 1.091018 |
| C13 | H37 | 1.091278 |
| C13 | H38 | 1.090202 |
| C13 | H39 | 1.090760 |
| C14 | C16 | 1.325098 |
| C14 | H40 | 1.083657 |
| C16 | C18 | 1.493891 |
| C17 | C20 | 1.464033 |
| C17 | H41 | 1.094501 |
| C17 | C19 | 1.510991 |
| C19 | C21 | 1.388979 |
| C19 | C22 | 1.386553 |
| C21 | H42 | 1.082275 |
| C21 | C23 | 1.386929 |
| C22 | H43 | 1.082122 |
| C22 | C24 | 1.387879 |
| C23 | C25 | 1.389629 |
| C24 | C25 | 1.385142 |
| C24 | H44 | 1.081588 |
| C25 | H45 | 1.082381 |
| C26 | C27 | 1.389278 |
| C26 | C28 | 1.385431 |
| C27 | C29 | 1.386624 |
| C27 | H46 | 1.082878 |
| C28 | H47 | 1.082339 |
| C28 | C30 | 1.388579 |
| C29 | H48 | 1.082001 |
| C29 | C31 | 1.389167 |
| C30 | H49 | 1.082009 |
| C30 | C31 | 1.387448 |
| C31 | H50 | 1.081730 |
Solvation input
| CPCM Dielectric | -0.04074997Eh |
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 | -1928.16868177 | Eh |
| Nuclear Repulsion | 3479.69749372 | Eh |
| Electronic Energy | -5407.86617550 | Eh |
| One Electron Energy | -9567.87811874 | Eh |
| Two Electron Energy | 4160.01194325 | Eh |
| Potential Energy | -3849.79776218 | Eh |
| Kinetic Energy | 1921.62908041 | Eh |
| Virial Ratio | 2.00340315 | |
| Dispersion correction | -0.032910366 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.97773 | -14.93145 | 0.04627 |
| y | 16.59203 | -14.49143 | 2.10060 |
| z | 8.03789 | -7.14966 | 0.88823 |
| μ [Debye] | 5.79822 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.16868177 | Eh |
| Final Single Point Energy | -1928.20159214 | |
| CPCM Dielectric | -0.04074997 | Eh |
| Nuclear Repulsion | 3479.69749372 | Eh |
| Dispersion correction | -0.032910366 | Eh |
Report data
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