GENERAL INFO
| Title: | Cyphenothrin_RR_CONF401_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420488 |
| 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 | C15 | 1.417448 |
| O1 | C11 | 1.348574 |
| O2 | C11 | 1.204818 |
| O3 | C23 | 1.369101 |
| O3 | C20 | 1.364406 |
| N4 | C17 | 1.148469 |
| C5 | C9 | 1.509657 |
| C5 | C7 | 1.526319 |
| C5 | C8 | 1.509040 |
| C5 | C6 | 1.488505 |
| C6 | C10 | 1.486666 |
| C6 | H29 | 1.087947 |
| C6 | C7 | 1.516880 |
| C7 | H30 | 1.083989 |
| C7 | C11 | 1.466480 |
| C8 | H31 | 1.087448 |
| C8 | H33 | 1.091846 |
| C8 | H32 | 1.091684 |
| C9 | H35 | 1.092127 |
| C9 | H36 | 1.090110 |
| C9 | H34 | 1.091644 |
| C10 | H37 | 1.086742 |
| C10 | C12 | 1.335556 |
| C12 | C13 | 1.497574 |
| C12 | C14 | 1.498080 |
| C13 | H38 | 1.092872 |
| C13 | H40 | 1.093491 |
| C13 | H39 | 1.088313 |
| C14 | H42 | 1.093123 |
| C14 | H43 | 1.093411 |
| C14 | H41 | 1.089969 |
| C15 | H44 | 1.094943 |
| C15 | C17 | 1.464769 |
| C15 | C16 | 1.511968 |
| C16 | C18 | 1.389470 |
| C16 | C19 | 1.386327 |
| C18 | H45 | 1.083482 |
| C18 | C20 | 1.385359 |
| C19 | H46 | 1.082652 |
| C19 | C21 | 1.388281 |
| C20 | C22 | 1.390824 |
| C21 | C22 | 1.385084 |
| C21 | H47 | 1.081849 |
| C22 | H48 | 1.082727 |
| C23 | C24 | 1.389642 |
| C23 | C25 | 1.387397 |
| C24 | C26 | 1.387286 |
| C24 | H49 | 1.083038 |
| C25 | C27 | 1.387415 |
| C25 | H50 | 1.082836 |
| C26 | H51 | 1.082347 |
| C26 | C28 | 1.388421 |
| C27 | H52 | 1.082349 |
| C27 | C28 | 1.387943 |
| C28 | H53 | 1.081975 |
Solvation input
| CPCM Dielectric | -0.02954549Eh |
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 | -1210.10597045 | Eh |
| Nuclear Repulsion | 2444.96392278 | Eh |
| Electronic Energy | -3655.06989323 | Eh |
| One Electron Energy | -6501.38305503 | Eh |
| Two Electron Energy | 2846.31316181 | Eh |
| Potential Energy | -2414.82259092 | Eh |
| Kinetic Energy | 1204.71662047 | Eh |
| Virial Ratio | 2.00447354 | |
| Dispersion correction | -0.025505243 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.08698 | -20.43794 | 0.64904 |
| y | 23.21338 | -23.11875 | 0.09463 |
| z | -1.79915 | 0.54146 | -1.25769 |
| μ [Debye] | 3.60540 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10597045 | Eh |
| Final Single Point Energy | -1210.13147569 | |
| CPCM Dielectric | -0.02954549 | Eh |
| Nuclear Repulsion | 2444.96392278 | Eh |
| Dispersion correction | -0.025505243 | Eh |
Report data
This HTML file
