GENERAL INFO
| Title: | Cyphenothrin_RR_CONF143_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420591 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.346443 |
| O1 | C15 | 1.419753 |
| O2 | C11 | 1.204461 |
| O3 | C20 | 1.361810 |
| O3 | C23 | 1.368962 |
| N4 | C17 | 1.148295 |
| C5 | C7 | 1.525607 |
| C5 | C8 | 1.508455 |
| C5 | C6 | 1.497813 |
| C5 | C9 | 1.507742 |
| C6 | C7 | 1.506513 |
| C6 | H29 | 1.087083 |
| C6 | C10 | 1.486511 |
| C7 | H30 | 1.084994 |
| C7 | C11 | 1.469081 |
| C8 | H31 | 1.092376 |
| C8 | H33 | 1.092002 |
| C8 | H32 | 1.088198 |
| C9 | H34 | 1.092513 |
| C9 | H35 | 1.089788 |
| C9 | H36 | 1.091915 |
| C10 | C12 | 1.335151 |
| C10 | H37 | 1.086431 |
| C12 | C14 | 1.498118 |
| C12 | C13 | 1.497116 |
| C13 | H38 | 1.093469 |
| C13 | H39 | 1.093161 |
| C13 | H40 | 1.089082 |
| C14 | H42 | 1.093256 |
| C14 | H41 | 1.090086 |
| C14 | H43 | 1.093397 |
| C15 | C16 | 1.512580 |
| C15 | H44 | 1.095135 |
| C15 | C17 | 1.464415 |
| C16 | C19 | 1.389772 |
| C16 | C18 | 1.386518 |
| C18 | C20 | 1.389748 |
| C18 | H45 | 1.083321 |
| C19 | C21 | 1.386057 |
| C19 | H46 | 1.082683 |
| C20 | C22 | 1.387898 |
| C21 | H47 | 1.081986 |
| C21 | C22 | 1.386267 |
| C22 | H48 | 1.082703 |
| C23 | C25 | 1.389718 |
| C23 | C24 | 1.387726 |
| C24 | H49 | 1.082805 |
| C24 | C26 | 1.387369 |
| C25 | H50 | 1.082901 |
| C25 | C27 | 1.387509 |
| C26 | H51 | 1.082341 |
| C26 | C28 | 1.387739 |
| C27 | C28 | 1.388432 |
| C27 | H52 | 1.082334 |
| C28 | H53 | 1.082031 |
Solvation input
| CPCM Dielectric | -0.02983864Eh |
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 | -1210.10598974 | Eh |
| Nuclear Repulsion | 2458.69089921 | Eh |
| Electronic Energy | -3668.79688895 | Eh |
| One Electron Energy | -6528.68970291 | Eh |
| Two Electron Energy | 2859.89281396 | Eh |
| Potential Energy | -2414.82087962 | Eh |
| Kinetic Energy | 1204.71488988 | Eh |
| Virial Ratio | 2.00447500 | |
| Dispersion correction | -0.026146100 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.05518 | -30.19307 | 1.86212 |
| y | 22.15609 | -22.00715 | 0.14894 |
| z | 16.16119 | -14.92059 | 1.24060 |
| μ [Debye] | 5.69995 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10598974 | Eh |
| Final Single Point Energy | -1210.13213584 | |
| CPCM Dielectric | -0.02983864 | Eh |
| Nuclear Repulsion | 2458.69089921 | Eh |
| Dispersion correction | -0.026146100 | Eh |
Report data
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