GENERAL INFO
| Title: | Cyphenothrin_RS_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458995 |
| 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 | 1.424110 |
| O1 | C10 | 1.428251 |
| O2 | C16 | 1.424824 |
| O2 | C13 | 1.346455 |
| O3 | C13 | 1.205235 |
| O4 | C24 | 1.368737 |
| O4 | C21 | 1.363476 |
| N5 | C18 | 1.148264 |
| C6 | C7 | 1.488064 |
| C6 | C9 | 1.494089 |
| C6 | H30 | 1.085156 |
| C6 | C8 | 1.524777 |
| C7 | C12 | 1.511021 |
| C7 | C11 | 1.508615 |
| C7 | C8 | 1.523283 |
| C8 | C13 | 1.469005 |
| C8 | H31 | 1.083373 |
| C9 | H32 | 1.087742 |
| C9 | C10 | 1.464648 |
| C10 | C15 | 1.505459 |
| C10 | C14 | 1.504171 |
| C11 | H34 | 1.091451 |
| C11 | H35 | 1.085732 |
| C11 | H33 | 1.091717 |
| C12 | H37 | 1.091644 |
| C12 | H36 | 1.091837 |
| C12 | H38 | 1.090760 |
| C14 | H40 | 1.091388 |
| C14 | H39 | 1.092273 |
| C14 | H41 | 1.090648 |
| C15 | H44 | 1.092178 |
| C15 | H42 | 1.088913 |
| C15 | H43 | 1.091085 |
| C16 | H45 | 1.094960 |
| C16 | C17 | 1.510894 |
| C16 | C18 | 1.464523 |
| C17 | C19 | 1.386117 |
| C17 | C20 | 1.389723 |
| C19 | H46 | 1.083077 |
| C19 | C21 | 1.388541 |
| C20 | C22 | 1.386039 |
| C20 | H47 | 1.083355 |
| C21 | C23 | 1.387857 |
| C22 | C23 | 1.386983 |
| C22 | H48 | 1.081884 |
| C23 | H49 | 1.082724 |
| C24 | C26 | 1.388490 |
| C24 | C25 | 1.390182 |
| C25 | C27 | 1.387732 |
| C25 | H50 | 1.082290 |
| C26 | C28 | 1.387004 |
| C26 | H51 | 1.082852 |
| C27 | H52 | 1.082533 |
| C27 | C29 | 1.387939 |
| C28 | H53 | 1.082408 |
| C28 | C29 | 1.388129 |
| C29 | H54 | 1.082003 |
Solvation input
| CPCM Dielectric | -0.03441652Eh |
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 | -1285.32711016 | Eh |
| Nuclear Repulsion | 2804.36937270 | Eh |
| Electronic Energy | -4089.69648287 | Eh |
| One Electron Energy | -7322.27241688 | Eh |
| Two Electron Energy | 3232.57593401 | Eh |
| Potential Energy | -2565.01032942 | Eh |
| Kinetic Energy | 1279.68321925 | Eh |
| Virial Ratio | 2.00441038 | |
| Dispersion correction | -0.032191262 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.85757 | 14.55462 | -0.30295 |
| y | 17.82762 | -16.88905 | 0.93857 |
| z | -3.78398 | 3.88047 | 0.09649 |
| μ [Debye] | 2.51881 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32711016 | Eh |
| Final Single Point Energy | -1285.35930142 | |
| CPCM Dielectric | -0.03441652 | Eh |
| Nuclear Repulsion | 2804.3693727 | Eh |
| Dispersion correction | -0.032191262 | Eh |
Report data
This HTML file
