GENERAL INFO
| Title: | Cyphenothrin_RR_CONF183_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458604 |
| 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 | 1.411750 |
| O1 | C11 | 1.344896 |
| O2 | C11 | 1.203775 |
| O3 | C23 | 1.369163 |
| O3 | C20 | 1.361870 |
| N4 | C17 | 1.148795 |
| C5 | C9 | 1.508501 |
| C5 | C6 | 1.503670 |
| C5 | C8 | 1.510196 |
| C5 | C7 | 1.518835 |
| C6 | H29 | 1.083543 |
| C6 | C10 | 1.475944 |
| C6 | C7 | 1.511243 |
| C7 | C11 | 1.474048 |
| C7 | H30 | 1.085313 |
| C8 | H31 | 1.089594 |
| C8 | H33 | 1.092111 |
| C8 | H32 | 1.091791 |
| C9 | H35 | 1.091819 |
| C9 | H36 | 1.092109 |
| C9 | H34 | 1.089253 |
| C10 | C12 | 1.337356 |
| C10 | H37 | 1.086315 |
| C12 | C13 | 1.498971 |
| C12 | C14 | 1.499735 |
| C13 | H38 | 1.092842 |
| C13 | H40 | 1.093357 |
| C13 | H39 | 1.088114 |
| C14 | H43 | 1.093528 |
| C14 | H42 | 1.093448 |
| C14 | H41 | 1.090162 |
| C15 | C16 | 1.512224 |
| C15 | C17 | 1.469345 |
| C15 | H44 | 1.094226 |
| C16 | C18 | 1.388428 |
| C16 | C19 | 1.388704 |
| C18 | H45 | 1.082033 |
| C18 | C20 | 1.390432 |
| C19 | C21 | 1.385898 |
| C19 | H46 | 1.083008 |
| C20 | C22 | 1.388591 |
| C21 | H47 | 1.081885 |
| C21 | C22 | 1.384759 |
| C22 | H48 | 1.082685 |
| C23 | C25 | 1.389676 |
| C23 | C24 | 1.387379 |
| C24 | C26 | 1.387748 |
| C24 | H49 | 1.082931 |
| C25 | C27 | 1.387326 |
| C25 | H50 | 1.082988 |
| C26 | C28 | 1.387774 |
| C26 | H51 | 1.082400 |
| C27 | C28 | 1.388736 |
| C27 | H52 | 1.082369 |
| C28 | H53 | 1.082031 |
Solvation input
| CPCM Dielectric | -0.03116089Eh |
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 | -1210.10453274 | Eh |
| Nuclear Repulsion | 2555.41419180 | Eh |
| Electronic Energy | -3765.51872453 | Eh |
| One Electron Energy | -6721.59126059 | Eh |
| Two Electron Energy | 2956.07253606 | Eh |
| Potential Energy | -2414.80571070 | Eh |
| Kinetic Energy | 1204.70117797 | Eh |
| Virial Ratio | 2.00448522 | |
| Dispersion correction | -0.028181313 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.49856 | -28.97402 | 1.52454 |
| y | 6.49445 | -7.78909 | -1.29465 |
| z | -0.10440 | -0.58759 | -0.69199 |
| μ [Debye] | 5.37948 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10453274 | Eh |
| Final Single Point Energy | -1210.13271405 | |
| CPCM Dielectric | -0.03116089 | Eh |
| Nuclear Repulsion | 2555.4141918 | Eh |
| Dispersion correction | -0.028181313 | Eh |
Report data
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