GENERAL INFO
| Title: | Cyphenothrin_RR_CONF491_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458724 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.344150 |
| O1 | C15 | 1.417789 |
| O2 | C11 | 1.205810 |
| O3 | C23 | 1.369050 |
| O3 | C20 | 1.362853 |
| N4 | C17 | 1.148837 |
| C5 | C7 | 1.518229 |
| C5 | C9 | 1.511505 |
| C5 | C6 | 1.494735 |
| C5 | C8 | 1.510764 |
| C6 | C7 | 1.530831 |
| C6 | H29 | 1.083741 |
| C6 | C10 | 1.473600 |
| C7 | H30 | 1.084250 |
| C7 | C11 | 1.468268 |
| C8 | H33 | 1.091857 |
| C8 | H31 | 1.086957 |
| C8 | H32 | 1.091944 |
| C9 | H36 | 1.091732 |
| C9 | H34 | 1.089360 |
| C9 | H35 | 1.091690 |
| C10 | C12 | 1.338051 |
| C10 | H37 | 1.085889 |
| C12 | C14 | 1.499573 |
| C12 | C13 | 1.498381 |
| C13 | H39 | 1.092564 |
| C13 | H40 | 1.092082 |
| C13 | H38 | 1.087095 |
| C14 | H41 | 1.093202 |
| C14 | H42 | 1.093455 |
| C14 | H43 | 1.089892 |
| C15 | C16 | 1.512665 |
| C15 | H44 | 1.094874 |
| C15 | C17 | 1.464294 |
| C16 | C19 | 1.386301 |
| C16 | C18 | 1.388846 |
| C18 | H45 | 1.083841 |
| C18 | C20 | 1.385964 |
| C19 | C21 | 1.387980 |
| C19 | H46 | 1.082624 |
| C20 | C22 | 1.391142 |
| C21 | C22 | 1.385848 |
| C21 | H47 | 1.081955 |
| C22 | H48 | 1.082604 |
| C23 | C25 | 1.389324 |
| C23 | C24 | 1.387338 |
| C24 | H49 | 1.083022 |
| C24 | C26 | 1.387600 |
| C25 | C27 | 1.387350 |
| C25 | H50 | 1.082971 |
| C26 | H51 | 1.082412 |
| C26 | C28 | 1.387875 |
| C27 | H52 | 1.082357 |
| C27 | C28 | 1.388644 |
| C28 | H53 | 1.082011 |
Solvation input
| CPCM Dielectric | -0.03205557Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1210.10366352 | Eh |
| Nuclear Repulsion | 2521.19501407 | Eh |
| Electronic Energy | -3731.29867759 | Eh |
| One Electron Energy | -6653.60429905 | Eh |
| Two Electron Energy | 2922.30562146 | Eh |
| Potential Energy | -2414.81610449 | Eh |
| Kinetic Energy | 1204.71244096 | Eh |
| Virial Ratio | 2.00447511 | |
| Dispersion correction | -0.027245540 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.40022 | -24.29253 | 1.10770 |
| y | 9.90137 | -10.64114 | -0.73977 |
| z | 0.65870 | -1.36026 | -0.70156 |
| μ [Debye] | 3.82659 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10366352 | Eh |
| Final Single Point Energy | -1210.13090906 | |
| CPCM Dielectric | -0.03205557 | Eh |
| Nuclear Repulsion | 2521.19501407 | Eh |
| Dispersion correction | -0.027245540 | Eh |
Report data
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