GENERAL INFO
| Title: | Cyphenothrin_RS_CONF107_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458970 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C9 | 1.424013 |
| O1 | C10 | 1.427553 |
| O2 | C16 | 1.417207 |
| O2 | C13 | 1.341677 |
| O3 | C13 | 1.205475 |
| O4 | C24 | 1.373518 |
| O4 | C21 | 1.359226 |
| N5 | C18 | 1.148056 |
| C6 | H30 | 1.085677 |
| C6 | C9 | 1.496931 |
| C6 | C8 | 1.523302 |
| C6 | C7 | 1.488632 |
| C7 | C11 | 1.509252 |
| C7 | C8 | 1.524066 |
| C7 | C12 | 1.511167 |
| C8 | H31 | 1.083588 |
| C8 | C13 | 1.469552 |
| C9 | C10 | 1.464509 |
| C9 | H32 | 1.088732 |
| C10 | C14 | 1.504478 |
| C10 | C15 | 1.505389 |
| C11 | H34 | 1.091301 |
| C11 | H33 | 1.091722 |
| C11 | H35 | 1.086105 |
| C12 | H36 | 1.091889 |
| C12 | H38 | 1.090783 |
| C12 | H37 | 1.091758 |
| C14 | H39 | 1.090705 |
| C14 | H41 | 1.092258 |
| C14 | H40 | 1.090400 |
| C15 | H44 | 1.092207 |
| C15 | H43 | 1.091458 |
| C15 | H42 | 1.089205 |
| C16 | H45 | 1.095692 |
| C16 | C18 | 1.466193 |
| C16 | C17 | 1.513935 |
| C17 | C19 | 1.390022 |
| C17 | C20 | 1.385193 |
| C19 | C21 | 1.387937 |
| C19 | H46 | 1.081628 |
| C20 | H47 | 1.082665 |
| C20 | C22 | 1.388895 |
| C21 | C23 | 1.392581 |
| C22 | C23 | 1.383013 |
| C22 | H48 | 1.082124 |
| C23 | H49 | 1.082837 |
| C24 | C26 | 1.386116 |
| C24 | C25 | 1.388260 |
| C25 | C27 | 1.387298 |
| C25 | H50 | 1.083171 |
| C26 | C28 | 1.388721 |
| C26 | H51 | 1.082924 |
| C27 | H52 | 1.082340 |
| C27 | C29 | 1.389278 |
| C28 | C29 | 1.387563 |
| C28 | H53 | 1.082358 |
| C29 | H54 | 1.082152 |
Solvation input
| CPCM Dielectric | -0.03721554Eh |
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 | -1285.32524082 | Eh |
| Nuclear Repulsion | 2832.61084555 | Eh |
| Electronic Energy | -4117.93608637 | Eh |
| One Electron Energy | -7378.60473763 | Eh |
| Two Electron Energy | 3260.66865127 | Eh |
| Potential Energy | -2565.00855417 | Eh |
| Kinetic Energy | 1279.68331335 | Eh |
| Virial Ratio | 2.00440885 | |
| Dispersion correction | -0.033611555 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.83061 | 14.08225 | 0.25164 |
| y | 13.70913 | -13.41427 | 0.29486 |
| z | 1.23489 | 0.07474 | 1.30963 |
| μ [Debye] | 3.47159 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32524082 | Eh |
| Final Single Point Energy | -1285.35885237 | |
| CPCM Dielectric | -0.03721554 | Eh |
| Nuclear Repulsion | 2832.61084555 | Eh |
| Dispersion correction | -0.033611555 | Eh |
Report data
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