GENERAL INFO
| Title: | Cyphenothrin_RR_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458599 |
| 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 | 1.349274 |
| O1 | C15 | 1.412374 |
| O2 | C11 | 1.203235 |
| O3 | C23 | 1.371702 |
| O3 | C20 | 1.359742 |
| N4 | C17 | 1.148276 |
| C5 | C7 | 1.522288 |
| C5 | C6 | 1.499360 |
| C5 | C8 | 1.508297 |
| C5 | C9 | 1.508389 |
| C6 | C7 | 1.513343 |
| C6 | C10 | 1.477908 |
| C6 | H29 | 1.084902 |
| C7 | H30 | 1.084684 |
| C7 | C11 | 1.468682 |
| C8 | H33 | 1.092238 |
| C8 | H32 | 1.091948 |
| C8 | H31 | 1.088258 |
| C9 | H35 | 1.091993 |
| C9 | H36 | 1.089294 |
| C9 | H34 | 1.092153 |
| C10 | H37 | 1.086375 |
| C10 | C12 | 1.336876 |
| C12 | C13 | 1.498276 |
| C12 | C14 | 1.499439 |
| C13 | H39 | 1.093130 |
| C13 | H40 | 1.088458 |
| C13 | H38 | 1.093444 |
| C14 | H43 | 1.090062 |
| C14 | H41 | 1.093403 |
| C14 | H42 | 1.093502 |
| C15 | H44 | 1.095582 |
| C15 | C17 | 1.465731 |
| C15 | C16 | 1.517551 |
| C16 | C19 | 1.387459 |
| C16 | C18 | 1.388954 |
| C18 | H45 | 1.081787 |
| C18 | C20 | 1.390538 |
| C19 | C21 | 1.386793 |
| C19 | H46 | 1.083145 |
| C20 | C22 | 1.390585 |
| C21 | H47 | 1.082036 |
| C21 | C22 | 1.383628 |
| C22 | H48 | 1.082794 |
| C23 | C24 | 1.388737 |
| C23 | C25 | 1.386501 |
| C24 | C26 | 1.387366 |
| C24 | H49 | 1.083090 |
| C25 | H50 | 1.082957 |
| C25 | C27 | 1.388274 |
| C26 | H51 | 1.082297 |
| C26 | C28 | 1.389218 |
| C27 | H52 | 1.082354 |
| C27 | C28 | 1.387728 |
| C28 | H53 | 1.082130 |
Solvation input
| CPCM Dielectric | -0.03054997Eh |
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 | -1210.10635495 | Eh |
| Nuclear Repulsion | 2537.86478981 | Eh |
| Electronic Energy | -3747.97114476 | Eh |
| One Electron Energy | -6686.81823288 | Eh |
| Two Electron Energy | 2938.84708812 | Eh |
| Potential Energy | -2414.80479727 | Eh |
| Kinetic Energy | 1204.69844233 | Eh |
| Virial Ratio | 2.00448902 | |
| Dispersion correction | -0.028106692 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.16712 | -33.32679 | 1.84033 |
| y | 14.44438 | -14.57605 | -0.13167 |
| z | -4.04842 | 3.18841 | -0.86001 |
| μ [Debye] | 5.17415 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10635495 | Eh |
| Final Single Point Energy | -1210.13446164 | |
| CPCM Dielectric | -0.03054997 | Eh |
| Nuclear Repulsion | 2537.86478981 | Eh |
| Dispersion correction | -0.028106692 | Eh |
Report data
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