GENERAL INFO
| Title: | Cyphenothrin_RR_CONF257_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458635 |
| 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 | C15 | 1.411964 |
| O1 | C11 | 1.349418 |
| O2 | C11 | 1.203517 |
| O3 | C20 | 1.362725 |
| O3 | C23 | 1.370322 |
| N4 | C17 | 1.148378 |
| C5 | C9 | 1.508548 |
| C5 | C8 | 1.507821 |
| C5 | C6 | 1.496177 |
| C5 | C7 | 1.523879 |
| C6 | H29 | 1.086867 |
| C6 | C7 | 1.510703 |
| C6 | C10 | 1.486097 |
| C7 | C11 | 1.468720 |
| C7 | H30 | 1.084687 |
| C8 | H31 | 1.087773 |
| C8 | H32 | 1.091775 |
| C8 | H33 | 1.092063 |
| C9 | H35 | 1.092009 |
| C9 | H36 | 1.089414 |
| C9 | H34 | 1.091717 |
| C10 | H37 | 1.086392 |
| C10 | C12 | 1.335322 |
| C12 | C13 | 1.497284 |
| C12 | C14 | 1.498079 |
| C13 | H39 | 1.089158 |
| C13 | H38 | 1.093477 |
| C13 | H40 | 1.093272 |
| C14 | H41 | 1.093366 |
| C14 | H43 | 1.090099 |
| C14 | H42 | 1.093385 |
| C15 | H44 | 1.095572 |
| C15 | C16 | 1.516065 |
| C15 | C17 | 1.465808 |
| C16 | C19 | 1.387795 |
| C16 | C18 | 1.388488 |
| C18 | H45 | 1.084193 |
| C18 | C20 | 1.388141 |
| C19 | H46 | 1.081633 |
| C19 | C21 | 1.388327 |
| C20 | C22 | 1.388485 |
| C21 | C22 | 1.384774 |
| C21 | H47 | 1.082055 |
| C22 | H48 | 1.082657 |
| C23 | C25 | 1.387371 |
| C23 | C24 | 1.390199 |
| C24 | C26 | 1.387084 |
| C24 | H49 | 1.083217 |
| C25 | C27 | 1.387883 |
| C25 | H50 | 1.083201 |
| C26 | C28 | 1.388872 |
| C26 | H51 | 1.082674 |
| C27 | H52 | 1.082684 |
| C27 | C28 | 1.388004 |
| C28 | H53 | 1.082034 |
Solvation input
| CPCM Dielectric | -0.03028556Eh |
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 | -1210.10573214 | Eh |
| Nuclear Repulsion | 2408.04240498 | Eh |
| Electronic Energy | -3618.14813712 | Eh |
| One Electron Energy | -6427.35290153 | Eh |
| Two Electron Energy | 2809.20476441 | Eh |
| Potential Energy | -2414.81003651 | Eh |
| Kinetic Energy | 1204.70430437 | Eh |
| Virial Ratio | 2.00448361 | |
| Dispersion correction | -0.025484027 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.22473 | -16.09172 | 0.13301 |
| y | 35.89164 | -34.77601 | 1.11563 |
| z | 17.74875 | -16.40909 | 1.33967 |
| μ [Debye] | 4.44418 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10573214 | Eh |
| Final Single Point Energy | -1210.13121617 | |
| CPCM Dielectric | -0.03028556 | Eh |
| Nuclear Repulsion | 2408.04240498 | Eh |
| Dispersion correction | -0.025484027 | Eh |
Report data
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