GENERAL INFO
| Title: | Cyphenothrin_RR_CONF360_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458677 |
| 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 | 1.343078 |
| O1 | C15 | 1.420603 |
| O2 | C11 | 1.206367 |
| O3 | C23 | 1.370001 |
| O3 | C20 | 1.361912 |
| N4 | C17 | 1.148383 |
| C5 | C6 | 1.487924 |
| C5 | C9 | 1.511100 |
| C5 | C7 | 1.520903 |
| C5 | C8 | 1.510331 |
| C6 | H29 | 1.086585 |
| C6 | C7 | 1.529583 |
| C6 | C10 | 1.483830 |
| C7 | H30 | 1.083996 |
| C7 | C11 | 1.468060 |
| C8 | H32 | 1.091666 |
| C8 | H33 | 1.087090 |
| C8 | H31 | 1.091943 |
| C9 | H35 | 1.090079 |
| C9 | H36 | 1.091682 |
| C9 | H34 | 1.091941 |
| C10 | H37 | 1.086178 |
| C10 | C12 | 1.336137 |
| C12 | C14 | 1.497057 |
| C12 | C13 | 1.498374 |
| C13 | H39 | 1.088961 |
| C13 | H40 | 1.092244 |
| C13 | H38 | 1.093274 |
| C14 | H41 | 1.090058 |
| C14 | H42 | 1.093545 |
| C14 | H43 | 1.093359 |
| C15 | C16 | 1.510939 |
| C15 | H44 | 1.094519 |
| C15 | C17 | 1.464651 |
| C16 | C18 | 1.388967 |
| C16 | C19 | 1.386541 |
| C18 | H45 | 1.084010 |
| C18 | C20 | 1.386332 |
| C19 | C21 | 1.387736 |
| C19 | H46 | 1.082407 |
| C20 | C22 | 1.391048 |
| C21 | C22 | 1.385923 |
| C21 | H47 | 1.081950 |
| C22 | H48 | 1.082356 |
| C23 | C25 | 1.389230 |
| C23 | C24 | 1.386506 |
| C24 | H49 | 1.082924 |
| C24 | C26 | 1.387970 |
| C25 | C27 | 1.386881 |
| C25 | H50 | 1.083131 |
| C26 | C28 | 1.387634 |
| C26 | H51 | 1.082368 |
| C27 | C28 | 1.388985 |
| C27 | H52 | 1.082329 |
| C28 | H53 | 1.081946 |
Solvation input
| CPCM Dielectric | -0.03049612Eh |
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 | -1210.10280792 | Eh |
| Nuclear Repulsion | 2530.90971489 | Eh |
| Electronic Energy | -3741.01252281 | Eh |
| One Electron Energy | -6673.03721183 | Eh |
| Two Electron Energy | 2932.02468902 | Eh |
| Potential Energy | -2414.82188489 | Eh |
| Kinetic Energy | 1204.71907697 | Eh |
| Virial Ratio | 2.00446887 | |
| Dispersion correction | -0.028517469 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.13014 | -22.92065 | 1.20949 |
| y | 10.36925 | -11.22787 | -0.85862 |
| z | -2.78567 | 1.89160 | -0.89407 |
| μ [Debye] | 4.40212 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10280792 | Eh |
| Final Single Point Energy | -1210.13132539 | |
| CPCM Dielectric | -0.03049612 | Eh |
| Nuclear Repulsion | 2530.90971489 | Eh |
| Dispersion correction | -0.028517469 | Eh |
Report data
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