GENERAL INFO
| Title: | Cyphenothrin_RR_CONF677_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413607 |
| 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 | 1.346327 |
| O1 | C15 | 1.418415 |
| O2 | C11 | 1.204203 |
| O3 | C20 | 1.362468 |
| O3 | C23 | 1.370380 |
| N4 | C17 | 1.148882 |
| C5 | C6 | 1.501523 |
| C5 | C9 | 1.508115 |
| C5 | C7 | 1.522080 |
| C5 | C8 | 1.507899 |
| C6 | C10 | 1.482688 |
| C6 | H29 | 1.085862 |
| C6 | C7 | 1.504475 |
| C7 | H30 | 1.085414 |
| C7 | C11 | 1.472315 |
| C8 | H32 | 1.091867 |
| C8 | H33 | 1.092261 |
| C8 | H31 | 1.089145 |
| C9 | H34 | 1.092260 |
| C9 | H36 | 1.091787 |
| C9 | H35 | 1.089720 |
| C10 | H37 | 1.086394 |
| C10 | C12 | 1.336114 |
| C12 | C13 | 1.497799 |
| C12 | C14 | 1.498212 |
| C13 | H39 | 1.088650 |
| C13 | H38 | 1.093291 |
| C13 | H40 | 1.093323 |
| C14 | H42 | 1.090080 |
| C14 | H43 | 1.093329 |
| C14 | H41 | 1.093441 |
| C15 | C17 | 1.468870 |
| C15 | H44 | 1.093774 |
| C15 | C16 | 1.507492 |
| C16 | C18 | 1.386031 |
| C16 | C19 | 1.390450 |
| C18 | H45 | 1.083551 |
| C18 | C20 | 1.388788 |
| C19 | C21 | 1.385612 |
| C19 | H46 | 1.082615 |
| C20 | C22 | 1.388316 |
| C21 | C22 | 1.388116 |
| C21 | H47 | 1.081989 |
| C22 | H48 | 1.082645 |
| C23 | C25 | 1.389443 |
| C23 | C24 | 1.386730 |
| C24 | C26 | 1.388019 |
| C24 | H49 | 1.082893 |
| C25 | C27 | 1.387069 |
| C25 | H50 | 1.083129 |
| C26 | C28 | 1.387700 |
| C26 | H51 | 1.082352 |
| C27 | H52 | 1.082429 |
| C27 | C28 | 1.389001 |
| C28 | H53 | 1.082011 |
Solvation input
| CPCM Dielectric | -0.03224709Eh |
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 | -1210.10693653 | Eh |
| Nuclear Repulsion | 2357.42963482 | Eh |
| Electronic Energy | -3567.53657135 | Eh |
| One Electron Energy | -6326.00609510 | Eh |
| Two Electron Energy | 2758.46952375 | Eh |
| Potential Energy | -2414.81891358 | Eh |
| Kinetic Energy | 1204.71197705 | Eh |
| Virial Ratio | 2.00447822 | |
| Dispersion correction | -0.023882198 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.38091 | -29.78232 | 2.59859 |
| y | 25.64068 | -27.33354 | -1.69286 |
| z | 9.77485 | -9.14373 | 0.63112 |
| μ [Debye] | 8.04460 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10693653 | Eh |
| Final Single Point Energy | -1210.13081872 | |
| CPCM Dielectric | -0.03224709 | Eh |
| Nuclear Repulsion | 2357.42963482 | Eh |
| Dispersion correction | -0.023882198 | Eh |
Report data
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