GENERAL INFO
| Title: | Cyphenothrin_RR_CONF109_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458571 |
| 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 | 1.346486 |
| O1 | C15 | 1.420502 |
| O2 | C11 | 1.204479 |
| O3 | C23 | 1.370689 |
| O3 | C20 | 1.362332 |
| N4 | C17 | 1.148427 |
| C5 | C7 | 1.523416 |
| C5 | C6 | 1.498164 |
| C5 | C9 | 1.508679 |
| C5 | C8 | 1.508702 |
| C6 | C7 | 1.513237 |
| C6 | C10 | 1.481733 |
| C6 | H29 | 1.085733 |
| C7 | H30 | 1.084709 |
| C7 | C11 | 1.469250 |
| C8 | H31 | 1.092417 |
| C8 | H33 | 1.091832 |
| C8 | H32 | 1.088267 |
| C9 | H35 | 1.092207 |
| C9 | H34 | 1.089577 |
| C9 | H36 | 1.092309 |
| C10 | H37 | 1.086451 |
| C10 | C12 | 1.336468 |
| C12 | C13 | 1.497849 |
| C12 | C14 | 1.498981 |
| C13 | H38 | 1.093244 |
| C13 | H39 | 1.088679 |
| C13 | H40 | 1.093108 |
| C14 | H42 | 1.090169 |
| C14 | H43 | 1.093364 |
| C14 | H41 | 1.093555 |
| C15 | H44 | 1.094948 |
| C15 | C17 | 1.464361 |
| C15 | C16 | 1.511144 |
| C16 | C19 | 1.385844 |
| C16 | C18 | 1.390381 |
| C18 | H45 | 1.083858 |
| C18 | C20 | 1.387386 |
| C19 | C21 | 1.388025 |
| C19 | H46 | 1.082509 |
| C20 | C22 | 1.390570 |
| C21 | H47 | 1.081967 |
| C21 | C22 | 1.384165 |
| C22 | H48 | 1.082780 |
| C23 | C25 | 1.386218 |
| C23 | C24 | 1.389347 |
| C24 | H49 | 1.083373 |
| C24 | C26 | 1.386861 |
| C25 | C27 | 1.388161 |
| C25 | H50 | 1.082726 |
| C26 | H51 | 1.082553 |
| C26 | C28 | 1.388923 |
| C27 | H52 | 1.082323 |
| C27 | C28 | 1.387481 |
| C28 | H53 | 1.082061 |
Solvation input
| CPCM Dielectric | -0.03119326Eh |
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 | -1210.10679338 | Eh |
| Nuclear Repulsion | 2513.14325937 | Eh |
| Electronic Energy | -3723.25005274 | Eh |
| One Electron Energy | -6637.41624817 | Eh |
| Two Electron Energy | 2914.16619543 | Eh |
| Potential Energy | -2414.81626350 | Eh |
| Kinetic Energy | 1204.70947013 | Eh |
| Virial Ratio | 2.00448019 | |
| Dispersion correction | -0.027027299 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.88581 | -33.08209 | 1.80373 |
| y | 19.76886 | -19.27062 | 0.49824 |
| z | -5.64170 | 4.43378 | -1.20792 |
| μ [Debye] | 5.66128 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10679338 | Eh |
| Final Single Point Energy | -1210.13382068 | |
| CPCM Dielectric | -0.03119326 | Eh |
| Nuclear Repulsion | 2513.14325937 | Eh |
| Dispersion correction | -0.027027299 | Eh |
Report data
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