GENERAL INFO
| Title: | Cyphenothrin_RS_CONF146_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458987 |
| 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 | C10 | 1.427221 |
| O1 | C9 | 1.424399 |
| O2 | C13 | 1.341364 |
| O2 | C16 | 1.422224 |
| O3 | C13 | 1.206555 |
| O4 | C21 | 1.363841 |
| O4 | C24 | 1.369909 |
| N5 | C18 | 1.148632 |
| C6 | C7 | 1.489902 |
| C6 | C9 | 1.497802 |
| C6 | H30 | 1.085548 |
| C6 | C8 | 1.522958 |
| C7 | C8 | 1.523254 |
| C7 | C12 | 1.511829 |
| C7 | C11 | 1.510058 |
| C8 | H31 | 1.083635 |
| C8 | C13 | 1.468285 |
| C9 | C10 | 1.466026 |
| C9 | H32 | 1.088951 |
| C10 | C14 | 1.504364 |
| C10 | C15 | 1.505330 |
| C11 | H35 | 1.091797 |
| C11 | H34 | 1.086025 |
| C11 | H33 | 1.091640 |
| C12 | H37 | 1.090801 |
| C12 | H38 | 1.091690 |
| C12 | H36 | 1.091801 |
| C14 | H39 | 1.090713 |
| C14 | H41 | 1.090295 |
| C14 | H40 | 1.092449 |
| C15 | H42 | 1.091515 |
| C15 | H43 | 1.092142 |
| C15 | H44 | 1.089218 |
| C16 | H45 | 1.093586 |
| C16 | C17 | 1.505853 |
| C16 | C18 | 1.466830 |
| C17 | C20 | 1.389475 |
| C17 | C19 | 1.387556 |
| C19 | C21 | 1.387028 |
| C19 | H46 | 1.083538 |
| C20 | C22 | 1.386378 |
| C20 | H47 | 1.082629 |
| C21 | C23 | 1.388853 |
| C22 | C23 | 1.386839 |
| C22 | H48 | 1.082010 |
| C23 | H49 | 1.082852 |
| C24 | C26 | 1.387383 |
| C24 | C25 | 1.389894 |
| C25 | H50 | 1.083324 |
| C25 | C27 | 1.387518 |
| C26 | C28 | 1.387700 |
| C26 | H51 | 1.083026 |
| C27 | C29 | 1.388841 |
| C27 | H52 | 1.082632 |
| C28 | C29 | 1.388171 |
| C28 | H53 | 1.082508 |
| C29 | H54 | 1.082081 |
Solvation input
| CPCM Dielectric | -0.03711795Eh |
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 | -1285.32602925 | Eh |
| Nuclear Repulsion | 2723.27007005 | Eh |
| Electronic Energy | -4008.59609930 | Eh |
| One Electron Energy | -7159.53098642 | Eh |
| Two Electron Energy | 3150.93488713 | Eh |
| Potential Energy | -2565.00600568 | Eh |
| Kinetic Energy | 1279.67997643 | Eh |
| Virial Ratio | 2.00441208 | |
| Dispersion correction | -0.030748189 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.51326 | 13.32686 | 1.81360 |
| y | 15.50291 | -13.27158 | 2.23133 |
| z | -5.82958 | 6.12008 | 0.29050 |
| μ [Debye] | 7.34590 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32602925 | Eh |
| Final Single Point Energy | -1285.35677744 | |
| CPCM Dielectric | -0.03711795 | Eh |
| Nuclear Repulsion | 2723.27007005 | Eh |
| Dispersion correction | -0.030748189 | Eh |
Report data
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