GENERAL INFO
| Title: | Cyphenothrin_RR_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413637 |
| 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 | 1.351503 |
| O1 | C15 | 1.416305 |
| O2 | C11 | 1.202999 |
| O3 | C23 | 1.369921 |
| O3 | C20 | 1.363144 |
| N4 | C17 | 1.147909 |
| C5 | C7 | 1.522927 |
| C5 | C6 | 1.499558 |
| C5 | C9 | 1.509201 |
| C5 | C8 | 1.508719 |
| C6 | C7 | 1.513783 |
| C6 | C10 | 1.476560 |
| C6 | H29 | 1.084550 |
| C7 | H30 | 1.084677 |
| C7 | C11 | 1.469862 |
| C8 | H32 | 1.092419 |
| C8 | H31 | 1.091792 |
| C8 | H33 | 1.088314 |
| C9 | H34 | 1.092061 |
| C9 | H36 | 1.091744 |
| C9 | H35 | 1.089181 |
| C10 | H37 | 1.086223 |
| C10 | C12 | 1.337200 |
| C12 | C13 | 1.498271 |
| C12 | C14 | 1.499650 |
| C13 | H39 | 1.093263 |
| C13 | H40 | 1.092845 |
| C13 | H38 | 1.087957 |
| C14 | H42 | 1.093526 |
| C14 | H41 | 1.093414 |
| C14 | H43 | 1.090113 |
| C15 | H44 | 1.095651 |
| C15 | C16 | 1.516306 |
| C15 | C17 | 1.465303 |
| C16 | C18 | 1.389508 |
| C16 | C19 | 1.388983 |
| C18 | H45 | 1.082540 |
| C18 | C20 | 1.388114 |
| C19 | H46 | 1.082656 |
| C19 | C21 | 1.387471 |
| C20 | C22 | 1.387975 |
| C21 | C22 | 1.384260 |
| C21 | H47 | 1.081905 |
| C22 | H48 | 1.082570 |
| C23 | C24 | 1.389875 |
| C23 | C25 | 1.387329 |
| C24 | C26 | 1.387363 |
| C24 | H49 | 1.083037 |
| C25 | H50 | 1.082905 |
| C25 | C27 | 1.387860 |
| C26 | H51 | 1.082431 |
| C26 | C28 | 1.388687 |
| C27 | C28 | 1.387790 |
| C27 | H52 | 1.082404 |
| C28 | H53 | 1.082045 |
Solvation input
| CPCM Dielectric | -0.02916609Eh |
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 | -1210.10646933 | Eh |
| Nuclear Repulsion | 2521.18440556 | Eh |
| Electronic Energy | -3731.29087488 | Eh |
| One Electron Energy | -6653.19671882 | Eh |
| Two Electron Energy | 2921.90584394 | Eh |
| Potential Energy | -2414.79636092 | Eh |
| Kinetic Energy | 1204.68989159 | Eh |
| Virial Ratio | 2.00449624 | |
| Dispersion correction | -0.027754639 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.53931 | -33.81771 | 1.72160 |
| y | 11.25313 | -12.45225 | -1.19912 |
| z | 2.64596 | -2.89735 | -0.25139 |
| μ [Debye] | 5.37095 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10646933 | Eh |
| Final Single Point Energy | -1210.13422397 | |
| CPCM Dielectric | -0.02916609 | Eh |
| Nuclear Repulsion | 2521.18440556 | Eh |
| Dispersion correction | -0.027754639 | Eh |
Report data
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