GENERAL INFO
| Title: | Cyhalothrin_gamma_CONF45_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/456565 |
| 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 | 1.728201 |
| F2 | C18 | 1.333049 |
| F3 | C18 | 1.338224 |
| F4 | C18 | 1.336925 |
| O5 | C15 | 1.344402 |
| O5 | C17 | 1.427991 |
| O6 | C15 | 1.204905 |
| O7 | C26 | 1.375289 |
| O7 | C23 | 1.369437 |
| N8 | C20 | 1.149859 |
| C9 | C11 | 1.515063 |
| C9 | C13 | 1.508920 |
| C9 | C10 | 1.503142 |
| C9 | C12 | 1.508277 |
| C10 | C11 | 1.519640 |
| C10 | C14 | 1.464314 |
| C10 | H32 | 1.083575 |
| C11 | C15 | 1.471863 |
| C11 | H33 | 1.083736 |
| C12 | H36 | 1.087839 |
| C12 | H34 | 1.090904 |
| C12 | H35 | 1.090974 |
| C13 | H38 | 1.090147 |
| C13 | H37 | 1.091278 |
| C13 | H39 | 1.090910 |
| C14 | C16 | 1.328035 |
| C14 | H40 | 1.080927 |
| C16 | C18 | 1.494707 |
| C17 | C19 | 1.509389 |
| C17 | C20 | 1.462775 |
| C17 | H41 | 1.094365 |
| C19 | C22 | 1.391073 |
| C19 | C21 | 1.385669 |
| C21 | H42 | 1.082966 |
| C21 | C23 | 1.388643 |
| C22 | H43 | 1.083115 |
| C22 | C24 | 1.385141 |
| C23 | C25 | 1.385689 |
| C24 | H44 | 1.081503 |
| C24 | C25 | 1.388097 |
| C25 | H45 | 1.082272 |
| C26 | C28 | 1.386881 |
| C26 | C27 | 1.390255 |
| C27 | C29 | 1.387498 |
| C27 | H46 | 1.083118 |
| C28 | H47 | 1.082569 |
| C28 | C30 | 1.387953 |
| C29 | C31 | 1.388968 |
| C29 | H48 | 1.082378 |
| C30 | H49 | 1.082040 |
| C30 | C31 | 1.387986 |
| C31 | H50 | 1.081643 |
Solvation input
| CPCM Dielectric | -0.03753886Eh |
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 | -1928.17262433 | Eh |
| Nuclear Repulsion | 3252.09413127 | Eh |
| Electronic Energy | -5180.26675560 | Eh |
| One Electron Energy | -9110.93390519 | Eh |
| Two Electron Energy | 3930.66714959 | Eh |
| Potential Energy | -3849.78014123 | Eh |
| Kinetic Energy | 1921.60751690 | Eh |
| Virial Ratio | 2.00341647 | |
| Dispersion correction | -0.027958180 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.96284 | -31.71821 | 0.24463 |
| y | -13.72357 | 13.62431 | -0.09926 |
| z | -16.78103 | 14.63879 | -2.14224 |
| μ [Debye] | 5.48634 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1928.17262433 | Eh |
| Final Single Point Energy | -1928.20058251 | |
| CPCM Dielectric | -0.03753886 | Eh |
| Nuclear Repulsion | 3252.09413127 | Eh |
| Dispersion correction | -0.027958180 | Eh |
Report data
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