GENERAL INFO
| Title: | Cyphenothrin_RR_CONF604_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420437 |
| 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 | 1.340587 |
| O1 | C15 | 1.417442 |
| O2 | C11 | 1.205678 |
| O3 | C23 | 1.373423 |
| O3 | C20 | 1.361995 |
| N4 | C17 | 1.148896 |
| C5 | C7 | 1.523194 |
| C5 | C9 | 1.509210 |
| C5 | C6 | 1.492758 |
| C5 | C8 | 1.509795 |
| C6 | C7 | 1.519674 |
| C6 | C10 | 1.482234 |
| C6 | H29 | 1.085061 |
| C7 | H30 | 1.084558 |
| C7 | C11 | 1.472092 |
| C8 | H33 | 1.091974 |
| C8 | H31 | 1.092016 |
| C8 | H32 | 1.088960 |
| C9 | H34 | 1.089659 |
| C9 | H36 | 1.092145 |
| C9 | H35 | 1.091646 |
| C10 | C12 | 1.336380 |
| C10 | H37 | 1.085807 |
| C12 | C14 | 1.498081 |
| C12 | C13 | 1.498479 |
| C13 | H39 | 1.093931 |
| C13 | H38 | 1.092929 |
| C13 | H40 | 1.088973 |
| C14 | H42 | 1.093414 |
| C14 | H43 | 1.090135 |
| C14 | H41 | 1.093552 |
| C15 | H44 | 1.094173 |
| C15 | C16 | 1.508531 |
| C15 | C17 | 1.469284 |
| C16 | C19 | 1.385379 |
| C16 | C18 | 1.390407 |
| C18 | H45 | 1.083655 |
| C18 | C20 | 1.385963 |
| C19 | H46 | 1.082431 |
| C19 | C21 | 1.389801 |
| C20 | C22 | 1.391331 |
| C21 | C22 | 1.383854 |
| C21 | H47 | 1.081900 |
| C22 | H48 | 1.082770 |
| C23 | C24 | 1.389970 |
| C23 | C25 | 1.385383 |
| C24 | H49 | 1.083355 |
| C24 | C26 | 1.386642 |
| C25 | H50 | 1.082817 |
| C25 | C27 | 1.388839 |
| C26 | C28 | 1.389708 |
| C26 | H51 | 1.082565 |
| C27 | H52 | 1.082342 |
| C27 | C28 | 1.387317 |
| C28 | H53 | 1.082062 |
Solvation input
| CPCM Dielectric | -0.03309164Eh |
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 | -1210.10393177 | Eh |
| Nuclear Repulsion | 2597.32402261 | Eh |
| Electronic Energy | -3807.42795439 | Eh |
| One Electron Energy | -6805.35294299 | Eh |
| Two Electron Energy | 2997.92498861 | Eh |
| Potential Energy | -2414.81182687 | Eh |
| Kinetic Energy | 1204.70789509 | Eh |
| Virial Ratio | 2.00447912 | |
| Dispersion correction | -0.029661008 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.40003 | -26.69744 | 1.70260 |
| y | 6.46519 | -7.67743 | -1.21224 |
| z | -9.06452 | 7.21286 | -1.85166 |
| μ [Debye] | 7.09749 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10393177 | Eh |
| Final Single Point Energy | -1210.13359278 | |
| CPCM Dielectric | -0.03309164 | Eh |
| Nuclear Repulsion | 2597.32402261 | Eh |
| Dispersion correction | -0.029661008 | Eh |
Report data
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