GENERAL INFO
| Title: | Cyphenothrin_RR_CONF702_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458766 |
| 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 | C15 | 1.418666 |
| O1 | C11 | 1.347289 |
| O2 | C11 | 1.205758 |
| O3 | C20 | 1.361000 |
| O3 | C23 | 1.370936 |
| N4 | C17 | 1.149246 |
| C5 | C7 | 1.523990 |
| C5 | C9 | 1.509504 |
| C5 | C6 | 1.488797 |
| C5 | C8 | 1.508095 |
| C6 | C7 | 1.517327 |
| C6 | C10 | 1.486102 |
| C6 | H29 | 1.088156 |
| C7 | H30 | 1.084081 |
| C7 | C11 | 1.466391 |
| C8 | H31 | 1.091951 |
| C8 | H32 | 1.087838 |
| C8 | H33 | 1.091990 |
| C9 | H36 | 1.092052 |
| C9 | H34 | 1.090250 |
| C9 | H35 | 1.091684 |
| C10 | H37 | 1.086950 |
| C10 | C12 | 1.335438 |
| C12 | C14 | 1.498365 |
| C12 | C13 | 1.498352 |
| C13 | H40 | 1.092739 |
| C13 | H38 | 1.088322 |
| C13 | H39 | 1.094027 |
| C14 | H43 | 1.093217 |
| C14 | H41 | 1.093449 |
| C14 | H42 | 1.090079 |
| C15 | H44 | 1.094187 |
| C15 | C17 | 1.469989 |
| C15 | C16 | 1.507833 |
| C16 | C19 | 1.386010 |
| C16 | C18 | 1.390962 |
| C18 | C20 | 1.386771 |
| C18 | H45 | 1.083697 |
| C19 | H46 | 1.082408 |
| C19 | C21 | 1.389008 |
| C20 | C22 | 1.391598 |
| C21 | C22 | 1.383066 |
| C21 | H47 | 1.081907 |
| C22 | H48 | 1.082773 |
| C23 | C25 | 1.386540 |
| C23 | C24 | 1.389653 |
| C24 | H49 | 1.083045 |
| C24 | C26 | 1.386996 |
| C25 | H50 | 1.082875 |
| C25 | C27 | 1.388165 |
| C26 | H51 | 1.082438 |
| C26 | C28 | 1.389137 |
| C27 | H52 | 1.082347 |
| C27 | C28 | 1.387539 |
| C28 | H53 | 1.082043 |
Solvation input
| CPCM Dielectric | -0.03135466Eh |
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 | -1210.10655957 | Eh |
| Nuclear Repulsion | 2509.09868647 | Eh |
| Electronic Energy | -3719.20524604 | Eh |
| One Electron Energy | -6629.48919388 | Eh |
| Two Electron Energy | 2910.28394784 | Eh |
| Potential Energy | -2414.81508437 | Eh |
| Kinetic Energy | 1204.70852480 | Eh |
| Virial Ratio | 2.00448078 | |
| Dispersion correction | -0.025868816 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.54824 | -27.46041 | 1.08783 |
| y | 15.51737 | -15.93142 | -0.41405 |
| z | -4.19414 | 1.86998 | -2.32416 |
| μ [Debye] | 6.60698 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10655957 | Eh |
| Final Single Point Energy | -1210.13242838 | |
| CPCM Dielectric | -0.03135466 | Eh |
| Nuclear Repulsion | 2509.09868647 | Eh |
| Dispersion correction | -0.025868816 | Eh |
Report data
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