GENERAL INFO
| Title: | Cyphenothrin_RR_CONF269_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458639 |
| 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 | 1.418601 |
| O1 | C11 | 1.347805 |
| O2 | C11 | 1.204523 |
| O3 | C23 | 1.367746 |
| O3 | C20 | 1.362377 |
| N4 | C17 | 1.148563 |
| C5 | C6 | 1.497409 |
| C5 | C9 | 1.509623 |
| C5 | C7 | 1.521862 |
| C5 | C8 | 1.509515 |
| C6 | C10 | 1.475587 |
| C6 | H29 | 1.085546 |
| C6 | C7 | 1.519028 |
| C7 | H30 | 1.084270 |
| C7 | C11 | 1.468490 |
| C8 | H33 | 1.092532 |
| C8 | H32 | 1.092937 |
| C8 | H31 | 1.088636 |
| C9 | H36 | 1.089144 |
| C9 | H35 | 1.092219 |
| C9 | H34 | 1.091751 |
| C10 | H37 | 1.085833 |
| C10 | C12 | 1.336231 |
| C12 | C13 | 1.506428 |
| C12 | C14 | 1.497689 |
| C13 | H38 | 1.090011 |
| C13 | H40 | 1.092083 |
| C13 | H39 | 1.091707 |
| C14 | H42 | 1.093608 |
| C14 | H41 | 1.090302 |
| C14 | H43 | 1.093653 |
| C15 | H44 | 1.095408 |
| C15 | C17 | 1.465327 |
| C15 | C16 | 1.512163 |
| C16 | C18 | 1.388723 |
| C16 | C19 | 1.386608 |
| C18 | H45 | 1.083726 |
| C18 | C20 | 1.386752 |
| C19 | C21 | 1.387625 |
| C19 | H46 | 1.082633 |
| C20 | C22 | 1.390933 |
| C21 | C22 | 1.385727 |
| C21 | H47 | 1.082120 |
| C22 | H48 | 1.082608 |
| C23 | C24 | 1.388117 |
| C23 | C25 | 1.389441 |
| C24 | H49 | 1.082884 |
| C24 | C26 | 1.387005 |
| C25 | C27 | 1.388030 |
| C25 | H50 | 1.082894 |
| C26 | C28 | 1.388057 |
| C26 | H51 | 1.082413 |
| C27 | H52 | 1.082560 |
| C27 | C28 | 1.388400 |
| C28 | H53 | 1.082024 |
Solvation input
| CPCM Dielectric | -0.03065421Eh |
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 | -1210.10623850 | Eh |
| Nuclear Repulsion | 2421.25784044 | Eh |
| Electronic Energy | -3631.36407894 | Eh |
| One Electron Energy | -6454.01854981 | Eh |
| Two Electron Energy | 2822.65447088 | Eh |
| Potential Energy | -2414.79960713 | Eh |
| Kinetic Energy | 1204.69336864 | Eh |
| Virial Ratio | 2.00449315 | |
| Dispersion correction | -0.024500258 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.67477 | -26.56807 | 1.10670 |
| y | 23.31681 | -23.35928 | -0.04247 |
| z | -4.08390 | 2.73914 | -1.34475 |
| μ [Debye] | 4.42809 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1062385 | Eh |
| Final Single Point Energy | -1210.13073875 | |
| CPCM Dielectric | -0.03065421 | Eh |
| Nuclear Repulsion | 2421.25784044 | Eh |
| Dispersion correction | -0.024500258 | Eh |
Report data
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