GENERAL INFO
| Title: | Cyphenothrin_RR_CONF340_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458671 |
| 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 | 1.418508 |
| O1 | C11 | 1.347729 |
| O2 | C11 | 1.204683 |
| O3 | C23 | 1.369678 |
| O3 | C20 | 1.362748 |
| N4 | C17 | 1.148397 |
| C5 | C7 | 1.523421 |
| C5 | C9 | 1.509856 |
| C5 | C8 | 1.509211 |
| C5 | C6 | 1.493528 |
| C6 | C7 | 1.521371 |
| C6 | C10 | 1.478263 |
| C6 | H29 | 1.085058 |
| C7 | H30 | 1.084070 |
| C7 | C11 | 1.467662 |
| C8 | H33 | 1.092216 |
| C8 | H32 | 1.091864 |
| C8 | H31 | 1.087710 |
| C9 | H34 | 1.089417 |
| C9 | H36 | 1.092024 |
| C9 | H35 | 1.091631 |
| C10 | C12 | 1.336979 |
| C10 | H37 | 1.085652 |
| C12 | C13 | 1.498296 |
| C12 | C14 | 1.498682 |
| C13 | H39 | 1.093683 |
| C13 | H38 | 1.092858 |
| C13 | H40 | 1.088519 |
| C14 | H42 | 1.093562 |
| C14 | H41 | 1.090092 |
| C14 | H43 | 1.093448 |
| C15 | H44 | 1.095228 |
| C15 | C17 | 1.464570 |
| C15 | C16 | 1.512560 |
| C16 | C18 | 1.388673 |
| C16 | C19 | 1.386339 |
| C18 | H45 | 1.083769 |
| C18 | C20 | 1.386317 |
| C19 | H46 | 1.082656 |
| C19 | C21 | 1.387688 |
| C20 | C22 | 1.390967 |
| C21 | H47 | 1.082024 |
| C21 | C22 | 1.385553 |
| C22 | H48 | 1.082575 |
| C23 | C24 | 1.389519 |
| C23 | C25 | 1.386992 |
| C24 | C26 | 1.387297 |
| C24 | H49 | 1.083107 |
| C25 | C27 | 1.387789 |
| C25 | H50 | 1.082916 |
| C26 | H51 | 1.082436 |
| C26 | C28 | 1.388834 |
| C27 | H52 | 1.082384 |
| C27 | C28 | 1.387685 |
| C28 | H53 | 1.082005 |
Solvation input
| CPCM Dielectric | -0.03038402Eh |
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 | -1210.10644486 | Eh |
| Nuclear Repulsion | 2441.73060848 | Eh |
| Electronic Energy | -3651.83705335 | Eh |
| One Electron Energy | -6494.98331827 | Eh |
| Two Electron Energy | 2843.14626493 | Eh |
| Potential Energy | -2414.81818350 | Eh |
| Kinetic Energy | 1204.71173864 | Eh |
| Virial Ratio | 2.00447801 | |
| Dispersion correction | -0.025156385 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.88704 | -22.99024 | 0.89680 |
| y | 23.68761 | -23.65941 | 0.02820 |
| z | -5.22805 | 3.81059 | -1.41746 |
| μ [Debye] | 4.26405 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10644486 | Eh |
| Final Single Point Energy | -1210.13160125 | |
| CPCM Dielectric | -0.03038402 | Eh |
| Nuclear Repulsion | 2441.73060848 | Eh |
| Dispersion correction | -0.025156385 | Eh |
Report data
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