GENERAL INFO
| Title: | Cyphenothrin_RR_CONF121_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420602 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.345994 |
| O1 | C15 | 1.421274 |
| O2 | C11 | 1.204540 |
| O3 | C23 | 1.369390 |
| O3 | C20 | 1.363491 |
| N4 | C17 | 1.148292 |
| C5 | C7 | 1.522979 |
| C5 | C8 | 1.508979 |
| C5 | C6 | 1.499708 |
| C5 | C9 | 1.508596 |
| C6 | C7 | 1.511622 |
| C6 | H29 | 1.085050 |
| C6 | C10 | 1.478943 |
| C7 | H30 | 1.084827 |
| C7 | C11 | 1.469433 |
| C8 | H33 | 1.091893 |
| C8 | H32 | 1.088184 |
| C8 | H31 | 1.092373 |
| C9 | H36 | 1.092097 |
| C9 | H34 | 1.089373 |
| C9 | H35 | 1.091770 |
| C10 | H37 | 1.086373 |
| C10 | C12 | 1.336435 |
| C12 | C14 | 1.499342 |
| C12 | C13 | 1.498016 |
| C13 | H40 | 1.093512 |
| C13 | H38 | 1.093069 |
| C13 | H39 | 1.088491 |
| C14 | H42 | 1.093450 |
| C14 | H43 | 1.090076 |
| C14 | H41 | 1.093418 |
| C15 | C16 | 1.511456 |
| C15 | H44 | 1.094941 |
| C15 | C17 | 1.464430 |
| C16 | C19 | 1.390480 |
| C16 | C18 | 1.385772 |
| C18 | H45 | 1.083478 |
| C18 | C20 | 1.389648 |
| C19 | C21 | 1.385406 |
| C19 | H46 | 1.083020 |
| C20 | C22 | 1.386940 |
| C21 | H47 | 1.081981 |
| C21 | C22 | 1.387278 |
| C22 | H48 | 1.082659 |
| C23 | C25 | 1.390098 |
| C23 | C24 | 1.387720 |
| C24 | C26 | 1.387310 |
| C24 | H49 | 1.082939 |
| C25 | H50 | 1.083122 |
| C25 | C27 | 1.387526 |
| C26 | H51 | 1.082373 |
| C26 | C28 | 1.387955 |
| C27 | C28 | 1.388383 |
| C27 | H52 | 1.082405 |
| C28 | H53 | 1.081991 |
Solvation input
| CPCM Dielectric | -0.03037423Eh |
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 | -1210.10713500 | Eh |
| Nuclear Repulsion | 2468.62079317 | Eh |
| Electronic Energy | -3678.72792817 | Eh |
| One Electron Energy | -6548.56489858 | Eh |
| Two Electron Energy | 2869.83697041 | Eh |
| Potential Energy | -2414.81941994 | Eh |
| Kinetic Energy | 1204.71228495 | Eh |
| Virial Ratio | 2.00447812 | |
| Dispersion correction | -0.025653822 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.88242 | -31.04892 | 1.83350 |
| y | 19.93507 | -19.87493 | 0.06014 |
| z | 14.07083 | -12.86702 | 1.20381 |
| μ [Debye] | 5.57719 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.107135 | Eh |
| Final Single Point Energy | -1210.13278882 | |
| CPCM Dielectric | -0.03037423 | Eh |
| Nuclear Repulsion | 2468.62079317 | Eh |
| Dispersion correction | -0.025653822 | Eh |
Report data
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