GENERAL INFO
| Title: | Cyphenothrin_RR_CONF859_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458794 |
| 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 | 1.417409 |
| O1 | C11 | 1.347200 |
| O2 | C11 | 1.205904 |
| O3 | C20 | 1.363469 |
| O3 | C23 | 1.369520 |
| N4 | C17 | 1.149023 |
| C5 | C7 | 1.521981 |
| C5 | C6 | 1.487894 |
| C5 | C9 | 1.509876 |
| C5 | C8 | 1.508539 |
| C6 | C7 | 1.520853 |
| C6 | C10 | 1.485928 |
| C6 | H29 | 1.088218 |
| C7 | H30 | 1.083892 |
| C7 | C11 | 1.465384 |
| C8 | H32 | 1.091959 |
| C8 | H31 | 1.087536 |
| C8 | H33 | 1.091826 |
| C9 | H35 | 1.091917 |
| C9 | H36 | 1.090210 |
| C9 | H34 | 1.091659 |
| C10 | H37 | 1.086808 |
| C10 | C12 | 1.335562 |
| C12 | C14 | 1.497745 |
| C12 | C13 | 1.498475 |
| C13 | H38 | 1.092492 |
| C13 | H39 | 1.088433 |
| C13 | H40 | 1.094015 |
| C14 | H42 | 1.093165 |
| C14 | H43 | 1.093416 |
| C14 | H41 | 1.090000 |
| C15 | C17 | 1.470488 |
| C15 | C16 | 1.508127 |
| C15 | H44 | 1.094365 |
| C16 | C19 | 1.386272 |
| C16 | C18 | 1.390422 |
| C18 | H45 | 1.083952 |
| C18 | C20 | 1.384469 |
| C19 | H46 | 1.082567 |
| C19 | C21 | 1.389154 |
| C20 | C22 | 1.392045 |
| C21 | C22 | 1.384381 |
| C21 | H47 | 1.081951 |
| C22 | H48 | 1.082696 |
| C23 | C25 | 1.389575 |
| C23 | C24 | 1.387121 |
| C24 | H49 | 1.082903 |
| C24 | C26 | 1.387698 |
| C25 | C27 | 1.387329 |
| C25 | H50 | 1.083065 |
| C26 | H51 | 1.082421 |
| C26 | C28 | 1.387946 |
| C27 | H52 | 1.082394 |
| C27 | C28 | 1.388589 |
| C28 | H53 | 1.081985 |
Solvation input
| CPCM Dielectric | -0.03149967Eh |
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 | -1210.10604361 | Eh |
| Nuclear Repulsion | 2424.79619238 | Eh |
| Electronic Energy | -3634.90223599 | Eh |
| One Electron Energy | -6461.14581684 | Eh |
| Two Electron Energy | 2826.24358085 | Eh |
| Potential Energy | -2414.82090152 | Eh |
| Kinetic Energy | 1204.71485791 | Eh |
| Virial Ratio | 2.00447507 | |
| Dispersion correction | -0.025061344 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.79179 | -21.29055 | 0.50124 |
| y | 19.01425 | -19.84676 | -0.83251 |
| z | -1.60737 | -0.65954 | -2.26691 |
| μ [Debye] | 6.26912 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10604361 | Eh |
| Final Single Point Energy | -1210.13110496 | |
| CPCM Dielectric | -0.03149967 | Eh |
| Nuclear Repulsion | 2424.79619238 | Eh |
| Dispersion correction | -0.025061344 | Eh |
Report data
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