GENERAL INFO
| Title: | Cyphenothrin_RR_CONF107_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458570 |
| 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 | C11 | 1.345279 |
| O1 | C15 | 1.423306 |
| O2 | C11 | 1.204668 |
| O3 | C20 | 1.364617 |
| O3 | C23 | 1.369387 |
| N4 | C17 | 1.148264 |
| C5 | C8 | 1.509293 |
| C5 | C6 | 1.499561 |
| C5 | C9 | 1.508760 |
| C5 | C7 | 1.522255 |
| C6 | H29 | 1.084698 |
| C6 | C10 | 1.477310 |
| C6 | C7 | 1.514178 |
| C7 | H30 | 1.084626 |
| C7 | C11 | 1.469960 |
| C8 | H33 | 1.091872 |
| C8 | H32 | 1.088423 |
| C8 | H31 | 1.092204 |
| C9 | H35 | 1.092105 |
| C9 | H36 | 1.089298 |
| C9 | H34 | 1.091816 |
| C10 | H37 | 1.086304 |
| C10 | C12 | 1.337047 |
| C12 | C14 | 1.499602 |
| C12 | C13 | 1.498543 |
| C13 | H40 | 1.093781 |
| C13 | H39 | 1.088526 |
| C13 | H38 | 1.092992 |
| C14 | H42 | 1.093598 |
| C14 | H43 | 1.090049 |
| C14 | H41 | 1.093464 |
| C15 | H44 | 1.094897 |
| C15 | C17 | 1.464595 |
| C15 | C16 | 1.510472 |
| C16 | C19 | 1.390549 |
| C16 | C18 | 1.385280 |
| C18 | C20 | 1.388795 |
| C18 | H45 | 1.083264 |
| C19 | C21 | 1.385457 |
| C19 | H46 | 1.083201 |
| C20 | C22 | 1.386312 |
| C21 | H47 | 1.081929 |
| C21 | C22 | 1.387642 |
| C22 | H48 | 1.082673 |
| C23 | C25 | 1.388015 |
| C23 | C24 | 1.390381 |
| C24 | H49 | 1.083183 |
| C24 | C26 | 1.387719 |
| C25 | C27 | 1.387229 |
| C25 | H50 | 1.082925 |
| C26 | H51 | 1.082397 |
| C26 | C28 | 1.388280 |
| C27 | H52 | 1.082484 |
| C27 | C28 | 1.388084 |
| C28 | H53 | 1.081957 |
Solvation input
| CPCM Dielectric | -0.03042470Eh |
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 | -1210.10721429 | Eh |
| Nuclear Repulsion | 2485.50470715 | Eh |
| Electronic Energy | -3695.61192144 | Eh |
| One Electron Energy | -6582.36087983 | Eh |
| Two Electron Energy | 2886.74895838 | Eh |
| Potential Energy | -2414.81694708 | Eh |
| Kinetic Energy | 1204.70973279 | Eh |
| Virial Ratio | 2.00448032 | |
| Dispersion correction | -0.025929538 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.82205 | -31.98799 | 1.83406 |
| y | 16.32744 | -16.44869 | -0.12126 |
| z | 14.11014 | -12.97119 | 1.13895 |
| μ [Debye] | 5.49622 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10721429 | Eh |
| Final Single Point Energy | -1210.13314383 | |
| CPCM Dielectric | -0.0304247 | Eh |
| Nuclear Repulsion | 2485.50470715 | Eh |
| Dispersion correction | -0.025929538 | Eh |
Report data
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