GENERAL INFO
| Title: | Cyphenothrin_RR_CONF323_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458663 |
| 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 | 1.346561 |
| O1 | C15 | 1.424509 |
| O2 | C11 | 1.204921 |
| O3 | C23 | 1.374574 |
| O3 | C20 | 1.358905 |
| N4 | C17 | 1.148275 |
| C5 | C9 | 1.509752 |
| C5 | C6 | 1.496543 |
| C5 | C8 | 1.508989 |
| C5 | C7 | 1.521544 |
| C6 | C7 | 1.520716 |
| C6 | H29 | 1.084769 |
| C6 | C10 | 1.476042 |
| C7 | C11 | 1.468925 |
| C7 | H30 | 1.084299 |
| C8 | H33 | 1.091914 |
| C8 | H32 | 1.087474 |
| C8 | H31 | 1.092084 |
| C9 | H35 | 1.091658 |
| C9 | H36 | 1.092004 |
| C9 | H34 | 1.089270 |
| C10 | H37 | 1.086182 |
| C10 | C12 | 1.337199 |
| C12 | C13 | 1.498057 |
| C12 | C14 | 1.499624 |
| C13 | H39 | 1.093282 |
| C13 | H40 | 1.093222 |
| C13 | H38 | 1.088152 |
| C14 | H43 | 1.093483 |
| C14 | H41 | 1.090013 |
| C14 | H42 | 1.093391 |
| C15 | H44 | 1.094344 |
| C15 | C17 | 1.464668 |
| C15 | C16 | 1.509715 |
| C16 | C18 | 1.389777 |
| C16 | C19 | 1.388814 |
| C18 | C20 | 1.389917 |
| C18 | H45 | 1.082464 |
| C19 | H46 | 1.083213 |
| C19 | C21 | 1.386762 |
| C20 | C22 | 1.390816 |
| C21 | H47 | 1.081979 |
| C21 | C22 | 1.384189 |
| C22 | H48 | 1.082895 |
| C23 | C24 | 1.385524 |
| C23 | C25 | 1.387151 |
| C24 | H49 | 1.082915 |
| C24 | C26 | 1.388407 |
| C25 | H50 | 1.083158 |
| C25 | C27 | 1.387350 |
| C26 | H51 | 1.082289 |
| C26 | C28 | 1.387916 |
| C27 | H52 | 1.082314 |
| C27 | C28 | 1.388943 |
| C28 | H53 | 1.082079 |
Solvation input
| CPCM Dielectric | -0.02961561Eh |
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 | -1210.10778600 | Eh |
| Nuclear Repulsion | 2447.79567661 | Eh |
| Electronic Energy | -3657.90346261 | Eh |
| One Electron Energy | -6507.15292779 | Eh |
| Two Electron Energy | 2849.24946518 | Eh |
| Potential Energy | -2414.81282952 | Eh |
| Kinetic Energy | 1204.70504352 | Eh |
| Virial Ratio | 2.00448470 | |
| Dispersion correction | -0.024462994 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.74649 | -30.18905 | 1.55744 |
| y | 19.54282 | -19.92767 | -0.38485 |
| z | 13.55644 | -12.54798 | 1.00846 |
| μ [Debye] | 4.81650 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.107786 | Eh |
| Final Single Point Energy | -1210.132249 | |
| CPCM Dielectric | -0.02961561 | Eh |
| Nuclear Repulsion | 2447.79567661 | Eh |
| Dispersion correction | -0.024462994 | Eh |
Report data
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