GENERAL INFO
| Title: | Cyphenothrin_RR_CONF260_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458637 |
| 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 | 1.416992 |
| O1 | C11 | 1.348857 |
| O2 | C11 | 1.204509 |
| O3 | C23 | 1.369865 |
| O3 | C20 | 1.362086 |
| N4 | C17 | 1.148348 |
| C5 | C9 | 1.509211 |
| C5 | C7 | 1.527808 |
| C5 | C8 | 1.508908 |
| C5 | C6 | 1.490804 |
| C6 | C10 | 1.486490 |
| C6 | H29 | 1.087838 |
| C6 | C7 | 1.511550 |
| C7 | H30 | 1.084443 |
| C7 | C11 | 1.467992 |
| C8 | H32 | 1.092290 |
| C8 | H31 | 1.092014 |
| C8 | H33 | 1.088293 |
| C9 | H36 | 1.089964 |
| C9 | H35 | 1.092212 |
| C9 | H34 | 1.091688 |
| C10 | H37 | 1.086588 |
| C10 | C12 | 1.335124 |
| C12 | C14 | 1.498142 |
| C12 | C13 | 1.497392 |
| C13 | H40 | 1.093161 |
| C13 | H39 | 1.093569 |
| C13 | H38 | 1.088876 |
| C14 | H42 | 1.093176 |
| C14 | H43 | 1.093337 |
| C14 | H41 | 1.090120 |
| C15 | C17 | 1.464401 |
| C15 | C16 | 1.514602 |
| C15 | H44 | 1.095214 |
| C16 | C18 | 1.387536 |
| C16 | C19 | 1.387245 |
| C18 | H45 | 1.083520 |
| C18 | C20 | 1.387516 |
| C19 | H46 | 1.082669 |
| C19 | C21 | 1.387195 |
| C20 | C22 | 1.390686 |
| C21 | H47 | 1.081983 |
| C21 | C22 | 1.386534 |
| C22 | H48 | 1.082304 |
| C23 | C25 | 1.389354 |
| C23 | C24 | 1.386839 |
| C24 | C26 | 1.387995 |
| C24 | H49 | 1.082980 |
| C25 | C27 | 1.387262 |
| C25 | H50 | 1.083110 |
| C26 | H51 | 1.082404 |
| C26 | C28 | 1.387658 |
| C27 | H52 | 1.082432 |
| C27 | C28 | 1.388960 |
| C28 | H53 | 1.082032 |
Solvation input
| CPCM Dielectric | -0.02987803Eh |
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 | -1210.10537948 | Eh |
| Nuclear Repulsion | 2473.70343846 | Eh |
| Electronic Energy | -3683.80881794 | Eh |
| One Electron Energy | -6558.86210773 | Eh |
| Two Electron Energy | 2875.05328980 | Eh |
| Potential Energy | -2414.81152316 | Eh |
| Kinetic Energy | 1204.70614369 | Eh |
| Virial Ratio | 2.00448179 | |
| Dispersion correction | -0.026624391 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.94097 | -23.87973 | 1.06124 |
| y | 18.55022 | -18.85447 | -0.30425 |
| z | -1.77389 | 0.62780 | -1.14609 |
| μ [Debye] | 4.04483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10537948 | Eh |
| Final Single Point Energy | -1210.13200387 | |
| CPCM Dielectric | -0.02987803 | Eh |
| Nuclear Repulsion | 2473.70343846 | Eh |
| Dispersion correction | -0.026624391 | Eh |
Report data
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