GENERAL INFO
| Title: | Cyfluthrin_beta_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455524 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H18Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.720728 |
| Cl2 | C15 | 1.721429 |
| F3 | C23 | 1.336072 |
| O4 | C16 | 1.416106 |
| O4 | C14 | 1.342490 |
| O5 | C14 | 1.203926 |
| O6 | C24 | 1.374126 |
| O6 | C21 | 1.358579 |
| N7 | C18 | 1.148066 |
| C8 | C9 | 1.499337 |
| C8 | C11 | 1.509677 |
| C8 | C12 | 1.510171 |
| C8 | C10 | 1.517382 |
| C9 | H30 | 1.083281 |
| C9 | C10 | 1.521557 |
| C9 | C13 | 1.468271 |
| C10 | H31 | 1.084147 |
| C10 | C14 | 1.473704 |
| C11 | H32 | 1.087519 |
| C11 | H33 | 1.091655 |
| C11 | H34 | 1.091542 |
| C12 | H35 | 1.091344 |
| C12 | H37 | 1.091672 |
| C12 | H36 | 1.089234 |
| C13 | C15 | 1.327243 |
| C13 | H38 | 1.083305 |
| C16 | C17 | 1.513947 |
| C16 | C18 | 1.465212 |
| C16 | H39 | 1.095711 |
| C17 | C19 | 1.385843 |
| C17 | C20 | 1.387782 |
| C19 | H40 | 1.083210 |
| C19 | C21 | 1.385365 |
| C20 | H41 | 1.082510 |
| C20 | C22 | 1.386254 |
| C21 | C23 | 1.387651 |
| C22 | H42 | 1.082196 |
| C22 | C23 | 1.379610 |
| C24 | C26 | 1.386896 |
| C24 | C25 | 1.390004 |
| C25 | H43 | 1.082714 |
| C25 | C27 | 1.387866 |
| C26 | H44 | 1.082879 |
| C26 | C28 | 1.387124 |
| C27 | C29 | 1.387452 |
| C27 | H45 | 1.082567 |
| C28 | H46 | 1.082119 |
| C28 | C29 | 1.387967 |
| C29 | H47 | 1.081484 |
Solvation input
| CPCM Dielectric | -0.03324602Eh |
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 | -2149.93512807 | Eh |
| Nuclear Repulsion | 3162.34676365 | Eh |
| Electronic Energy | -5312.28189173 | Eh |
| One Electron Energy | -9237.79684067 | Eh |
| Two Electron Energy | 3925.51494894 | Eh |
| Potential Energy | -4293.40246051 | Eh |
| Kinetic Energy | 2143.46733244 | Eh |
| Virial Ratio | 2.00301745 | |
| Dispersion correction | -0.031084421 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.61462 | 4.42453 | -1.19009 |
| y | 22.56332 | -21.19438 | 1.36894 |
| z | -14.79669 | 13.21577 | -1.58093 |
| μ [Debye] | 6.11599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93512807 | Eh |
| Final Single Point Energy | -2149.96621249 | |
| CPCM Dielectric | -0.03324602 | Eh |
| Nuclear Repulsion | 3162.34676365 | Eh |
| Dispersion correction | -0.031084421 | Eh |
Report data
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