GENERAL INFO
| Title: | Cyphenothrin_RR_CONF435_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458706 |
| 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 | 1.347687 |
| O1 | C15 | 1.417822 |
| O2 | C11 | 1.204895 |
| O3 | C23 | 1.368563 |
| O3 | C20 | 1.362038 |
| N4 | C17 | 1.148679 |
| C5 | C9 | 1.509370 |
| C5 | C7 | 1.526537 |
| C5 | C8 | 1.508236 |
| C5 | C6 | 1.489022 |
| C6 | C10 | 1.486504 |
| C6 | C7 | 1.514496 |
| C6 | H29 | 1.088122 |
| C7 | H30 | 1.084092 |
| C7 | C11 | 1.466738 |
| C8 | H33 | 1.092176 |
| C8 | H31 | 1.092093 |
| C8 | H32 | 1.088206 |
| C9 | H35 | 1.090123 |
| C9 | H36 | 1.091695 |
| C9 | H34 | 1.092149 |
| C10 | H37 | 1.086617 |
| C10 | C12 | 1.335219 |
| C12 | C14 | 1.497976 |
| C12 | C13 | 1.497806 |
| C13 | H38 | 1.092773 |
| C13 | H39 | 1.088626 |
| C13 | H40 | 1.093822 |
| C14 | H41 | 1.093344 |
| C14 | H43 | 1.093262 |
| C14 | H42 | 1.089966 |
| C15 | H44 | 1.095464 |
| C15 | C17 | 1.465472 |
| C15 | C16 | 1.511965 |
| C16 | C18 | 1.385210 |
| C16 | C19 | 1.389942 |
| C18 | H45 | 1.083588 |
| C18 | C20 | 1.388431 |
| C19 | H46 | 1.082719 |
| C19 | C21 | 1.386192 |
| C20 | C22 | 1.389000 |
| C21 | H47 | 1.082056 |
| C21 | C22 | 1.387630 |
| C22 | H48 | 1.082499 |
| C23 | C24 | 1.387621 |
| C23 | C25 | 1.389527 |
| C24 | H49 | 1.082842 |
| C24 | C26 | 1.387189 |
| C25 | C27 | 1.387715 |
| C25 | H50 | 1.083026 |
| C26 | C28 | 1.387985 |
| C26 | H51 | 1.082416 |
| C27 | H52 | 1.082449 |
| C27 | C28 | 1.388559 |
| C28 | H53 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.03003694Eh |
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 | -1210.10588077 | Eh |
| Nuclear Repulsion | 2432.50419294 | Eh |
| Electronic Energy | -3642.61007371 | Eh |
| One Electron Energy | -6476.35767820 | Eh |
| Two Electron Energy | 2833.74760449 | Eh |
| Potential Energy | -2414.81724559 | Eh |
| Kinetic Energy | 1204.71136482 | Eh |
| Virial Ratio | 2.00447785 | |
| Dispersion correction | -0.025540784 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.68495 | -24.78275 | 1.90220 |
| y | 22.67698 | -22.99878 | -0.32180 |
| z | 8.45517 | -7.59795 | 0.85722 |
| μ [Debye] | 5.36599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10588077 | Eh |
| Final Single Point Energy | -1210.13142155 | |
| CPCM Dielectric | -0.03003694 | Eh |
| Nuclear Repulsion | 2432.50419294 | Eh |
| Dispersion correction | -0.025540784 | Eh |
Report data
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