GENERAL INFO
| Title: | Cyphenothrin_RR_CONF535_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413630 |
| 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 | 1.341666 |
| O1 | C15 | 1.421745 |
| O2 | C11 | 1.204845 |
| O3 | C23 | 1.370724 |
| O3 | C20 | 1.360392 |
| N4 | C17 | 1.148787 |
| C5 | C8 | 1.508270 |
| C5 | C9 | 1.507600 |
| C5 | C6 | 1.503672 |
| C5 | C7 | 1.520195 |
| C6 | C10 | 1.483452 |
| C6 | H29 | 1.085415 |
| C6 | C7 | 1.505862 |
| C7 | H30 | 1.085647 |
| C7 | C11 | 1.474714 |
| C8 | H31 | 1.092049 |
| C8 | H32 | 1.092086 |
| C8 | H33 | 1.089356 |
| C9 | H34 | 1.091755 |
| C9 | H35 | 1.092256 |
| C9 | H36 | 1.089752 |
| C10 | H37 | 1.086507 |
| C10 | C12 | 1.335978 |
| C12 | C14 | 1.498303 |
| C12 | C13 | 1.498220 |
| C13 | H38 | 1.088808 |
| C13 | H40 | 1.093143 |
| C13 | H39 | 1.093783 |
| C14 | H43 | 1.090098 |
| C14 | H41 | 1.093376 |
| C14 | H42 | 1.093531 |
| C15 | C17 | 1.468033 |
| C15 | H44 | 1.093606 |
| C15 | C16 | 1.506516 |
| C16 | C19 | 1.386304 |
| C16 | C18 | 1.391239 |
| C18 | H45 | 1.083663 |
| C18 | C20 | 1.386881 |
| C19 | H46 | 1.082381 |
| C19 | C21 | 1.388721 |
| C20 | C22 | 1.391771 |
| C21 | C22 | 1.383017 |
| C21 | H47 | 1.081845 |
| C22 | H48 | 1.082779 |
| C23 | C25 | 1.389742 |
| C23 | C24 | 1.386626 |
| C24 | H49 | 1.082882 |
| C24 | C26 | 1.388063 |
| C25 | H50 | 1.083291 |
| C25 | C27 | 1.387155 |
| C26 | C28 | 1.387420 |
| C26 | H51 | 1.082345 |
| C27 | C28 | 1.388945 |
| C27 | H52 | 1.082435 |
| C28 | H53 | 1.082003 |
Solvation input
| CPCM Dielectric | -0.03242226Eh |
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 | -1210.10475414 | Eh |
| Nuclear Repulsion | 2545.38272667 | Eh |
| Electronic Energy | -3755.48748081 | Eh |
| One Electron Energy | -6701.55918800 | Eh |
| Two Electron Energy | 2946.07170719 | Eh |
| Potential Energy | -2414.81568202 | Eh |
| Kinetic Energy | 1204.71092788 | Eh |
| Virial Ratio | 2.00447728 | |
| Dispersion correction | -0.027806131 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.29969 | -31.53667 | 1.76302 |
| y | 8.80787 | -9.86216 | -1.05429 |
| z | -4.34001 | 2.73631 | -1.60370 |
| μ [Debye] | 6.62411 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10475414 | Eh |
| Final Single Point Energy | -1210.13256027 | |
| CPCM Dielectric | -0.03242226 | Eh |
| Nuclear Repulsion | 2545.38272667 | Eh |
| Dispersion correction | -0.027806131 | Eh |
Report data
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