GENERAL INFO
| Title: | Cyphenothrin_RR_CONF301_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458653 |
| 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 | 1.419931 |
| O1 | C11 | 1.348103 |
| O2 | C11 | 1.204518 |
| O3 | C23 | 1.370929 |
| O3 | C20 | 1.362186 |
| N4 | C17 | 1.148614 |
| C5 | C7 | 1.520875 |
| C5 | C9 | 1.509842 |
| C5 | C8 | 1.508966 |
| C5 | C6 | 1.495999 |
| C6 | C7 | 1.522854 |
| C6 | H29 | 1.084836 |
| C6 | C10 | 1.476168 |
| C7 | H30 | 1.084215 |
| C7 | C11 | 1.467253 |
| C8 | H32 | 1.087489 |
| C8 | H33 | 1.091829 |
| C8 | H31 | 1.091969 |
| C9 | H34 | 1.091979 |
| C9 | H35 | 1.089314 |
| C9 | H36 | 1.091710 |
| C10 | H37 | 1.086257 |
| C10 | C12 | 1.336997 |
| C12 | C14 | 1.499388 |
| C12 | C13 | 1.498435 |
| C13 | H39 | 1.088428 |
| C13 | H38 | 1.092639 |
| C13 | H40 | 1.093528 |
| C14 | H43 | 1.093566 |
| C14 | H42 | 1.093341 |
| C14 | H41 | 1.089974 |
| C15 | C17 | 1.467563 |
| C15 | C16 | 1.513664 |
| C15 | H44 | 1.093313 |
| C16 | C19 | 1.390497 |
| C16 | C18 | 1.386386 |
| C18 | C20 | 1.389599 |
| C18 | H45 | 1.082876 |
| C19 | C21 | 1.385748 |
| C19 | H46 | 1.082696 |
| C20 | C22 | 1.387590 |
| C21 | H47 | 1.082006 |
| C21 | C22 | 1.385925 |
| C22 | H48 | 1.082688 |
| C23 | C24 | 1.389857 |
| C23 | C25 | 1.386628 |
| C24 | H49 | 1.083253 |
| C24 | C26 | 1.387024 |
| C25 | H50 | 1.082858 |
| C25 | C27 | 1.388047 |
| C26 | H51 | 1.082362 |
| C26 | C28 | 1.388900 |
| C27 | C28 | 1.387461 |
| C27 | H52 | 1.082349 |
| C28 | H53 | 1.082058 |
Solvation input
| CPCM Dielectric | -0.03173870Eh |
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 | -1210.10557666 | Eh |
| Nuclear Repulsion | 2500.86038645 | Eh |
| Electronic Energy | -3710.96596311 | Eh |
| One Electron Energy | -6614.07503579 | Eh |
| Two Electron Energy | 2903.10907268 | Eh |
| Potential Energy | -2414.81851702 | Eh |
| Kinetic Energy | 1204.71294036 | Eh |
| Virial Ratio | 2.00447628 | |
| Dispersion correction | -0.025407707 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.79460 | -29.13173 | 0.66287 |
| y | 22.69396 | -21.21134 | 1.48262 |
| z | -6.13000 | 4.32067 | -1.80933 |
| μ [Debye] | 6.17987 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10557666 | Eh |
| Final Single Point Energy | -1210.13098437 | |
| CPCM Dielectric | -0.0317387 | Eh |
| Nuclear Repulsion | 2500.86038645 | Eh |
| Dispersion correction | -0.025407707 | Eh |
Report data
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